5569 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 34 35 36 37 38 39 9 9 9 8 8 8 8 7 7 7 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 1 1 1 4 -1 5 -1 9 1 10 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 26 27 15 24 25 16 17 22 28 29 21 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 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 34 35 36 37 38 39 4.5981 3.5981 5.5981 2 7.1962 2.866 6.3301 4.5981 2.866 6.3301 5.4641 3.732 4.5981 5.4641 3.732 3.732 5.4641 4.5981 3.732 5.4641 2.866 6.3301 4.5981 3.1215 3.52 5.6762 6.0747 5.252 4.8535 4.3426 3.9441 3.1951 6.001 3.176 2.3291 2.556 6.6401 6.8671 6.0201 -3.5 -2.5 -2.5 0 0 1.5 1.5 1.5 0.5 0.5 2 2 0.5 3 3 0 0 -1.5 -1 -1 3.5 3.5 -2.5 2.1077 1.4174 1.4174 2.1077 3.5826 2.8923 2.8923 3.5826 -1.31 -1.31 4.0369 3.81 2.9631 2.9631 3.81 4.0369 8 8 8 8 8 8 13 13 16 17 18 18 16 17 19 20 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 392 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733980000000000000000000000000000000000000300000000000000000010000001D00040000000C08C1181432C08310400081022442430082000021020020880008748A086022C0D1D1942008608080C8C8071080000E08000040040000201000008008000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,6-dinitro-4-(trifluoromethyl)phenyl]-dipropyl-amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZSDSQXJSNMTJDA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 335.109291 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H16F3N3O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 335.27905 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 94.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 335.109291 23 0 0 0 0 0 0 0 1 1