73864 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 9 9 9 9 9 9 8 8 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 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 12 12 12 13 13 13 22 33 23 32 10 11 12 13 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 1 1 1 1 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 30 31 32 33 6 5.5 5.5001 2 2.5 2.5001 4 4 4 4 4 5 3 3.134 3.134 4.866 4.866 3.134 3.134 4.866 4.866 4 4 2.597 2.597 5.403 5.403 2.597 2.597 5.403 5.403 3.4631 3.4631 0 0.866 -0.866 0 0.866 -0.8661 -4 4 0 -1 1 0 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 -2.81 2.81 -2.81 2.81 4.31 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 14 15 16 17 18 19 20 21 14 16 15 17 18 19 20 21 22 23 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07031C0000000000000000000000000000000000000306000000000000000014000001B00000800000E0480981030068000020080022042000002000020200008880006088808262282111280700024C01108980780C0F00FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-(trifluoromethyl)ethyl]phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-(4-hydroxyphenyl)propan-2-yl]phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-(trifluoromethyl)ethyl]phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZFVMWEVVKGLCIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 336.058499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H10F6O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 336.229119 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 336.058499 23 0 0 0 0 0 0 0 1 3