11472813 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 9 9 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 17 17 17 21 21 21 20 11 12 13 20 30 31 22 14 16 17 23 24 20 25 26 15 27 18 21 19 28 19 22 29 1 1 1 1 1 1 2 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1 1 1 2 1 2 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 4.9641 4.5981 5.9641 4.5981 5.5981 3.5981 8.0622 6.3301 8.9282 2 5.4641 6.3301 7.1962 5.4641 4.5981 4.5981 5.4641 3.732 3.732 8.0622 4.5981 2.866 6.5422 6.9407 7.5947 6.7976 6.001 4.5981 3.1951 9.4651 8.9282 -1.451 -2.817 -3.183 3.183 2.183 2.183 -1.817 -0.817 -0.317 1.683 -0.317 -1.817 -0.317 0.683 1.183 -0.817 -2.317 0.683 -0.317 -0.817 2.183 1.183 -2.3996 -1.7093 0.158 0.158 0.993 -1.437 -0.627 -0.627 0.303 8 8 8 8 8 8 11 11 14 15 16 18 14 16 15 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07321C0000000000000000000000000000000000000300000000000000000010000001F00100000000C08C1981430C083400000980625525000A2000021020008880088648808E022C091B1942008609000C8C80F1080800E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-cyano-<I>N</I>-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-cyano-3-(trifluoromethyl)phenyl]-[2,2,2-tris(fluoranyl)ethyl]amino]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZDYGKWOTFUOWOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.06498089 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9F6N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1N(CC(=O)N)CC(F)(F)F)C(F)(F)F)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1N(CC(=O)N)CC(F)(F)F)C(F)(F)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.06498089 22 0 0 0 0 0 0 0 1 -1