49853287 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 40 41 42 43 44 17 9 9 9 7 7 7 6 6 6 6 6 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 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 26 27 27 28 28 29 22 22 22 9 13 32 9 11 10 11 9 10 16 17 12 14 18 15 30 31 19 22 23 24 20 33 21 34 25 35 26 36 21 37 38 27 39 28 40 26 41 42 29 43 29 44 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 44 5.5321 8.2641 7.2641 6.2641 4.666 5.5321 4.666 3.8 4.666 3.8 5.5321 6.3981 5.5321 7.2641 5.5321 2.9061 2.9061 6.3981 8.1301 2 2 7.2641 6.3981 4.666 7.2641 8.1301 6.3981 4.666 5.5321 6.1426 5.7441 4.1291 2.9132 2.9132 5.8612 8.6671 1.4643 1.4643 6.935 4.1291 7.2641 8.6671 6.935 4.1291 -4.5 1.5 0.5 1.5 -0 1.5 3 1.5 1 2.5 2.5 3 -0.5 2.5 -1.5 0.9653 3.0347 4 3 1.4792 2.5208 1.5 -2 -2 4.5 4 -3 -3 -3.5 -0.6077 0.0826 -0.31 0.3454 3.6546 4.31 2.69 1.1671 2.8329 -1.69 -1.69 5.12 4.31 -3.31 -3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 10 12 12 14 15 15 16 17 18 19 20 23 24 25 27 28 9 11 10 11 9 10 16 17 14 18 19 23 24 20 21 25 26 21 27 28 26 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371C07B01800400000000000000000000000000000000003C60C1000000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107A00998A03866988828A2C1DBD1842408688002C8C8271080800E84000000001200000800000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(4-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-chlorobenzyl)-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H15ClF3N3/c23-15-11-9-14(10-12-15)13-27-20-17-6-2-4-8-19(17)28-21(29-20)16-5-1-3-7-18(16)22(24,25)26/h1-12H,13H2,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXIVKVDJYMPXSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.0906597 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H15ClF3N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)Cl)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)Cl)C(F)(F)F 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 2021.05.07 413.0906597 29 0 0 0 0 0 0 0 1 -1