3233449 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 9 9 9 8 7 7 7 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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 26 24 24 24 11 12 8 9 10 10 15 14 15 11 27 28 12 29 30 13 31 32 33 34 14 16 18 17 20 35 19 22 21 36 23 24 21 37 38 25 39 26 40 26 41 42 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 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 38 39 40 41 42 6.2641 8.2641 7.2641 4.666 4.666 5.5321 4.666 5.5321 3.8 4.666 5.5321 3.8 3.8 3.8 5.5321 2.9061 6.3981 2.9061 7.2641 2 2 6.3981 8.1301 7.2641 7.2641 8.1301 6.1426 5.7441 3.588 3.1894 5.7441 6.1426 3.1894 3.588 2.9132 2.9132 1.4643 1.4643 5.8612 8.6671 7.2641 8.6671 0.25 0.25 -0.75 -3.25 -1.25 0.25 1.75 -1.75 -1.75 -0.25 -2.75 -2.75 0.25 1.25 1.25 -0.2847 1.75 1.7847 1.25 0.2292 1.2708 2.75 1.75 0.25 3.25 2.75 -1.8577 -1.1674 -1.1674 -1.8577 -3.3326 -2.6423 -2.6423 -3.3326 -0.9046 2.4046 -0.0829 1.5829 3.06 1.44 3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 13 13 14 16 17 17 18 19 20 22 23 25 10 15 14 15 13 14 16 18 20 19 22 21 23 21 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21800000000000000000000000000000000000003C7881000000000000B1F400001F00000000000C08E19F1631F0F7081400A003266264008280292102A00998203864988A28A2C0D9D1872408688002D8C8271080800E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[2-(trifluoromethyl)phenyl]-4-quinazolinyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16F3N3O/c20-19(21,22)15-7-3-1-5-13(15)17-23-16-8-4-2-6-14(16)18(24-17)25-9-11-26-12-10-25/h1-8H,9-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMFABYWYULZIBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.12454663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16F3N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.12454663 26 0 0 0 0 0 0 0 1 -1