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

C18H13ClF6N2O — CID 11856977

IUPAC6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C18H13ClF6N2O/c19-11-3-6-14-13(7-11)17(8-15(21)22,10-1-4-12(20)5-2-10)27(16(28)26-14)9-18(23,24)25/h1-7,15H,8-9H2,(H,26,28)
InChIKeyXDPBOZCUKCGLSA-UHFFFAOYSA-N
MW422.76 g/mol
LogP5.79
Rot. Bonds4

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

6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11856977) has the molecular formula C18H13ClF6N2O and a molecular weight of 422.76 g/mol. Its IUPAC name is 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11856977
Molecular FormulaC18H13ClF6N2O
Molecular Weight422.76 g/mol
Exact Mass422.06
IUPAC Name6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F
InChIInChI=1S/C18H13ClF6N2O/c19-11-3-6-14-13(7-11)17(8-15(21)22,10-1-4-12(20)5-2-10)27(16(28)26-14)9-18(23,24)25/h1-7,15H,8-9H2,(H,26,28)
InChIKeyXDPBOZCUKCGLSA-UHFFFAOYSA-N
XLogP5.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.76
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11856977) is 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is O=C1Nc2ccc(Cl)cc2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is XDPBOZCUKCGLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N2O/c19-11-3-6-14-13(7-11)17(8-15(21)22,10-1-4-12(20)5-2-10)27(16(28)26-14)9-18(23,24)25/h1-7,15H,8-9H2,(H,26,28).
What are the key properties of 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 422.76 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,2-difluoroethyl)-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11856977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).