432824 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 9 9 9 8 7 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 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 7 10 6 8 9 7 20 21 11 22 12 13 23 10 24 25 26 27 14 15 28 29 30 31 32 33 16 34 17 35 18 19 18 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 4 6 11 22 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 2.366 2 3.366 3.732 5.4641 5.4641 4.5981 6.3301 4.5981 3.732 4.5981 6.3301 7.1962 3.732 5.4641 3.732 5.4641 4.5981 2.866 5.6762 6.0747 5.135 6.8671 4.9966 4.1996 3.52 3.1215 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 3.1951 6.001 6.001 4.5981 -1.701 -3.067 -3.433 0.933 1.933 0.933 0.433 2.433 2.433 1.933 -0.567 3.433 1.933 -1.067 -1.067 -2.067 -2.067 -2.567 -2.567 0.3504 1.0407 0.123 2.743 2.908 2.908 2.5156 1.8254 3.433 4.053 3.433 1.3961 1.623 2.47 -0.757 -0.757 -2.377 -3.187 3 8 8 8 8 8 8 7 11 11 14 15 16 17 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07221800000000000000000000000000000000000003C4000000000000000010000001F00000000000C3CE198163200830004008002204200000200002000000888000808880A262280B11987300024C00198A80790C0E00E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isopropyl-2-[3-(trifluoromethyl)phenyl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isopropyl-2-[3-(trifluoromethyl)phenyl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVYUQFQCEOZYHZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.13404868 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H18F3NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCOC(C1)C2=CC(=CC=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCOC(C1)C2=CC(=CC=C2)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.13404868 19 1 0 1 0 0 0 0 1 -1