136197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 12 11 11 11 7 16 17 9 18 19 7 8 11 10 9 13 12 12 14 15 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.269 5.269 3.269 2.5369 6.001 4.269 3.403 5.135 5.135 3.403 4.269 4.269 5.672 2.866 4.269 2 2.5369 6.001 6.538 2.31 1.31 1.31 0.31 -1.69 0.31 -0.19 -0.19 -1.19 -1.19 1.31 -1.69 0.12 -1.5 -2.31 0 0.93 -2.31 -1.38 8 8 8 8 8 8 6 6 7 8 9 10 7 8 10 9 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 157 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180630180000000000000000000000000000000000000300000000000000000010000001D00100000000C0881181030C08040000080022442400082000020020008880000648808202280919180200060900008C8071080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(trifluoromethyl)benzene-1,4-diamine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(trifluoromethyl)benzene-1,4-diamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(trifluoromethyl)benzene-1,4-diamine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(trifluoromethyl)benzene-1,4-diamine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [4-amino-2-(trifluoromethyl)phenyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H7F3N2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H,11-12H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZQQOGBKIFPCFMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.056133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H7F3N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.13909 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1N)C(F)(F)F)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1N)C(F)(F)F)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 176.056133 12 0 0 0 0 0 0 0 1 1