6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C18H14ClF5N2O — CID 11856978

IUPAC6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(CCF)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C18H14ClF5N2O/c19-12-3-6-15-14(9-12)17(7-8-20,11-1-4-13(21)5-2-11)26(16(27)25-15)10-18(22,23)24/h1-6,9H,7-8,10H2,(H,25,27)
InChIKeyHAXCIXDNRUHENW-UHFFFAOYSA-N
MW404.77 g/mol
LogP5.49
Rot. Bonds4

About 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11856978) has the molecular formula C18H14ClF5N2O and a molecular weight of 404.77 g/mol. Its IUPAC name is 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11856978
Molecular FormulaC18H14ClF5N2O
Molecular Weight404.77 g/mol
Exact Mass404.07
IUPAC Name6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(CCF)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C18H14ClF5N2O/c19-12-3-6-15-14(9-12)17(7-8-20,11-1-4-13(21)5-2-11)26(16(27)25-15)10-18(22,23)24/h1-6,9H,7-8,10H2,(H,25,27)
InChIKeyHAXCIXDNRUHENW-UHFFFAOYSA-N
XLogP5.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one with MolForge

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Related Compounds

Dpc 961
CID 474120
N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
Dpc 083
CID 5327770
6-Chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydroquinazolin-2-one
CID 455475
6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477003
4-But-1-ynyl-6-chloro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477004
6-Chloro-4-(3-methylbut-1-yn-1-yl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477005
6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477006
6-Chloro-4-(2-cyclopropylethynyl)-5-fluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 478287
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 44399582
N-(4-chlorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 846926
3-(4-Chloro-2-methylphenyl)-1,1-dibenzylurea
CID 4295485

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11856978) is 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is O=C1Nc2ccc(Cl)cc2C(CCF)(c2ccc(F)cc2)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is HAXCIXDNRUHENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N2O/c19-12-3-6-15-14(9-12)17(7-8-20,11-1-4-13(21)5-2-11)26(16(27)25-15)10-18(22,23)24/h1-6,9H,7-8,10H2,(H,25,27).
What are the key properties of 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 404.77 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-fluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11856978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).