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

C18H14ClF5N2O — CID 11854590

IUPAC6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(F)c(F)c2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H14ClF5N2O/c1-2-17(10-3-5-13(20)14(21)7-10)12-8-11(19)4-6-15(12)25-16(27)26(17)9-18(22,23)24/h3-8H,2,9H2,1H3,(H,25,27)
InChIKeyRZPZIECBKIKUJY-UHFFFAOYSA-N
MW404.77 g/mol
LogP5.68
Rot. Bonds3

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

6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11854590) has the molecular formula C18H14ClF5N2O and a molecular weight of 404.77 g/mol. Its IUPAC name is 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11854590
Molecular FormulaC18H14ClF5N2O
Molecular Weight404.77 g/mol
Exact Mass404.07
IUPAC Name6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(F)c(F)c2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H14ClF5N2O/c1-2-17(10-3-5-13(20)14(21)7-10)12-8-11(19)4-6-15(12)25-16(27)26(17)9-18(22,23)24/h3-8H,2,9H2,1H3,(H,25,27)
InChIKeyRZPZIECBKIKUJY-UHFFFAOYSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-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-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11854590) is 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCC1(c2ccc(F)c(F)c2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is RZPZIECBKIKUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N2O/c1-2-17(10-3-5-13(20)14(21)7-10)12-8-11(19)4-6-15(12)25-16(27)26(17)9-18(22,23)24/h3-8H,2,9H2,1H3,(H,25,27).
What are the key properties of 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 404.77 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,4-difluorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11854590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).