44460145 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 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 21 16 19 11 33 7 13 25 9 18 7 8 10 22 23 9 12 11 14 24 14 15 26 16 17 27 18 28 19 20 29 30 21 21 31 32 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 2 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4.5981 4.5981 3.732 2.866 5.492 3.732 3.732 4.5981 4.5981 2.866 3.732 5.492 2.866 2.866 6.3981 3.732 2 6.3981 3.732 2 2.866 4.3426 3.9441 2.3291 2.3291 5.4848 2.3291 6.9338 1.4631 6.9338 1.4631 2.866 3.1951 1.905 3.905 -3.595 0.905 -2.6297 -0.595 0.405 -1.095 -2.095 -1.095 -2.595 -0.5603 1.905 -2.095 -1.0742 2.405 2.405 -2.1158 3.405 3.405 3.905 0.2973 0.9876 -0.785 0.595 0.0596 -2.405 -0.7621 2.095 -2.4279 3.715 4.525 -3.905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 11 12 13 13 15 16 17 19 20 9 18 8 10 9 12 11 14 14 15 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B21800000000000000000000000000000000000003C6080000000000000B1F400001F00100800000C0CC19E0C3CC6F2C81200A0033467440482802031622008D8A03F6C980A26E2D2919384700864D011D8D80790D0B20EA0000140001210004000028000242000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2,3-difluoroanilino)methyl]quinolin-8-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2,3-difluoroanilino)methyl]-8-quinolinol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2,3-difluoroanilino)methyl]quinolin-8-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2,3-difluoroanilino)methyl]quinolin-8-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[[2,3-bis(fluoranyl)phenyl]amino]methyl]quinolin-8-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2,3-difluoroanilino)methyl]quinolin-8-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H12F2N2O/c17-12-4-1-5-13(15(12)18)20-9-10-6-7-14(21)16-11(10)3-2-8-19-16/h1-8,20-21H,9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OTCZMYJUNOYAMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.09176933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H12F2N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C(=C1)F)F)NCC2=C3C=CC=NC3=C(C=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C(=C1)F)F)NCC2=C3C=CC=NC3=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.09176933 21 0 0 0 0 0 0 0 1 -1