67680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 14 14 14 15 15 15 13 19 10 11 14 10 12 15 16 13 17 13 18 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 2 3.366 2.366 4.5981 5.5981 3.5981 6.3301 3.732 4.5981 3.732 4.5981 5.4641 5.4641 2.866 4.5981 3.1951 4.5981 6.001 6.3301 -2.067 -2.433 -0.701 2.433 1.433 1.433 -1.567 -1.067 0.433 -0.067 -1.567 -0.067 -1.067 -1.567 1.433 0.243 -2.187 0.243 -2.187 8 8 8 8 8 8 8 8 9 9 11 12 10 11 10 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807021C0000000000000000000000000000000000000300000000000000000010000001B00000800000C0480981030068000020080022042000002000020200000880006088808262282111280700024C01108980780C0500E00000300000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(trifluoromethyl)phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(trifluoromethyl)phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(trifluoromethyl)phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(trifluoromethyl)phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(trifluoromethyl)phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-bis(trifluoromethyl)phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODSXJQYJADZFJX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.01663372 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H4F6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1C(F)(F)F)O)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C=C1C(F)(F)F)O)C(F)(F)F 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 2021.10.14 230.01663372 15 0 0 0 0 0 0 0 1 -1