46942956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 9 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 24 24 25 11 17 19 23 26 26 26 9 33 11 13 10 11 12 14 15 27 28 29 16 17 19 30 20 31 18 22 32 21 34 23 23 35 24 26 25 36 25 37 38 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 9 7 10 11 12 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 5.4791 2.938 4.6701 4.2147 2.8944 4.7215 5.6701 3.8611 4.6701 4.6701 4.6701 3.6701 4.1701 3.8041 5.5361 3.5823 5.1701 3.989 3.8041 5.5361 3.4013 2.5878 4.6701 2.4067 2 3.808 3.6701 3.0501 3.6701 3.2671 6.073 5.5345 5.9801 4.6056 6.073 2.3356 2.0423 1.3834 0.139 -4.4488 -5.4488 5.4488 4.942 4.1285 -1.4488 0.139 -1.4488 -2.4488 -0.4488 -1.4488 1.0901 -2.9488 -2.9488 1.8991 1.0901 2.8126 -3.9488 -3.9488 3.6217 1.7946 -4.4488 3.5171 2.6036 4.5352 -0.8288 -1.4488 -2.0688 -2.6388 -2.6388 1.5917 -0.9118 2.8775 -4.2588 1.2282 4.0187 2.5388 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 10 10 13 14 15 16 16 18 19 20 21 22 24 11 17 11 13 7 14 15 17 19 20 18 22 21 23 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A21C040000000000000000000000000016000000030600000000000000001D000001F04000800000C4C85DE18B28192081208A4032462440482F0A0610A38088834302C980A26A2A0911184700864C001B8980790C0E00E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]thiazol-2-yl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-2-thiazolyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3,4-bis(fluoranyl)phenyl]-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]thiazol-2-yl]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H12F5NOS/c1-17(25,11-5-6-13(19)14(20)8-11)16-24-15(9-26-16)10-3-2-4-12(7-10)18(21,22)23/h2-9,25H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KWQUSCJFUSEKAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.05597599 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H12F5NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=C(C=C1)F)F)(C2=NC(=CS2)C3=CC(=CC=C3)C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=C(C=C1)F)F)(C2=NC(=CS2)C3=CC(=CC=C3)C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.05597599 26 1 0 1 0 0 0 0 1 -1