52916904 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 17 9 9 9 9 7 7 7 6 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 4 5 6 6 6 7 7 8 8 9 9 9 10 12 12 12 13 14 14 15 16 17 17 18 18 18 20 20 21 21 22 22 22 23 24 24 23 19 19 19 25 11 18 29 10 15 11 15 10 11 14 13 13 16 19 26 16 27 17 28 20 21 22 30 31 23 32 24 33 34 35 36 25 25 37 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 10.7243 2 2.3608 3.3674 10.7243 6.3942 6.3942 7.2602 5.5282 5.5282 6.3942 3.7282 4.6342 4.6342 7.2602 3.7282 8.1263 7.2602 2.8641 8.9923 8.1263 7.2602 9.8583 8.9923 9.8583 4.6414 4.6414 3.1924 5.8573 7.8708 7.4723 8.9923 7.5893 6.6402 7.2602 7.8802 8.9923 1 2.0275 0.6601 2.3882 3 -1.5 1.5 0 -0 1 -0.5 1.0208 1.5347 -0.5347 1 -0.0208 1.5 -2 1.5241 1 2.5 -3 1.5 3 2.5 2.1546 -1.1546 -0.3329 -1.81 -2.1077 -1.4174 0.38 2.81 -3 -3.62 -3 3.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 9 10 12 12 14 17 17 20 21 23 24 10 15 11 15 10 11 14 13 13 16 16 20 21 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B01C00400000000000000000000000000000000003C6080000000000000B1F400001D02100000000C0AC11F3C33F0F6C81000A003266264008280292107A00998A03866988828A2C1DBD1842408689002C8C8271080000E4000006000020000800000C000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-fluoro-phenyl)-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromethyl)-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-fluorophenyl)-<I>N</I>-ethyl-7-(trifluoromethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloranyl-4-fluoranyl-phenyl)-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(3-chloro-4-fluoro-phenyl)-7-(trifluoromethyl)quinazolin-4-yl]-ethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H12ClF4N3/c1-2-23-16-11-5-4-10(17(20,21)22)8-14(11)24-15(25-16)9-3-6-13(19)12(18)7-9/h3-8H,2H2,1H3,(H,23,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YRCCCKHNBDNXBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.0655877 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H12ClF4N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC2=C1C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC2=C1C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.0655877 25 0 0 0 0 0 0 0 1 -1