8268 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 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 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 5.31 4.81 4.8101 3.31 3.31 2.31 3.31 3.31 3.31 4.31 4.176 4.176 2.444 2.444 4.176 4.176 2.444 2.444 3.31 3.31 4.713 4.713 1.907 1.907 2 4.713 4.713 1.907 1.907 0 0.866 -0.866 4 -4 0 0 1 -1 0 1.5 -1.5 1.5 -1.5 2.5 -2.5 2.5 -2.5 3 -3 1.19 -1.19 1.19 -1.19 0.5369 2.81 -2.81 2.81 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 13 14 15 16 17 18 11 13 12 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0702000070000000000000000000000000000000000306000000000000000014000001A02000800000C468098A0300080000200800220420000020000200500088800000B8808262281131080700024C00108980780C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-tris(chloranyl)-1,1-bis(4-chlorophenyl)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UOAMTSKGCBMZTC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 369.906653 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H9Cl5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.909603 20 0 0 0 0 0 0 0 1 -1