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

C18H15ClF4N2O — CID 11853810

IUPAC6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H15ClF4N2O/c1-2-17(11-3-6-13(20)7-4-11)14-9-12(19)5-8-15(14)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26)
InChIKeyHPZZTKGICNGATO-UHFFFAOYSA-N
MW386.78 g/mol
LogP5.54
Rot. Bonds3

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

6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11853810) has the molecular formula C18H15ClF4N2O and a molecular weight of 386.78 g/mol. Its IUPAC name is 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11853810
Molecular FormulaC18H15ClF4N2O
Molecular Weight386.78 g/mol
Exact Mass386.08
IUPAC Name6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H15ClF4N2O/c1-2-17(11-3-6-13(20)7-4-11)14-9-12(19)5-8-15(14)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26)
InChIKeyHPZZTKGICNGATO-UHFFFAOYSA-N
XLogP5.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.78
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane
CID 143744530
4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 162585614
4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854070
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
6-chloro-4-cyclopropyl-4-ethyl-3-(2-fluoroethyl)-1H-quinazolin-2-one
CID 11856980
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
4-(cyclopropylmethyl)-3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-1H-quinazolin-2-one
CID 59346595
6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one
CID 25184279
4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
CID 59346603
3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one
CID 11855365
7-chloro-5-(cyclopropylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013696
7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013712

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11853810) is 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is HPZZTKGICNGATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O/c1-2-17(11-3-6-13(20)7-4-11)14-9-12(19)5-8-15(14)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26).
What are the key properties of 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 386.78 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11853810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).