6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one

C9H3ClF4N2O — CID 10587855

IUPAC6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESO=c1nc2ccc(Cl)c(F)c2c(C(F)(F)F)[nH]1
InChIInChI=1S/C9H3ClF4N2O/c10-3-1-2-4-5(6(3)11)7(9(12,13)14)16-8(17)15-4/h1-2H,(H,15,16,17)
InChIKeyPFFHBFDQODLKRZ-UHFFFAOYSA-N
MW266.58 g/mol
LogP2.73
Rot. Bonds

About 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one

6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one (PubChem CID 10587855) has the molecular formula C9H3ClF4N2O and a molecular weight of 266.58 g/mol. Its IUPAC name is 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one
PubChem CID10587855
Molecular FormulaC9H3ClF4N2O
Molecular Weight266.58 g/mol
Exact Mass265.99
IUPAC Name6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESO=c1nc2ccc(Cl)c(F)c2c(C(F)(F)F)[nH]1
InChIInChI=1S/C9H3ClF4N2O/c10-3-1-2-4-5(6(3)11)7(9(12,13)14)16-8(17)15-4/h1-2H,(H,15,16,17)
InChIKeyPFFHBFDQODLKRZ-UHFFFAOYSA-N
XLogP2.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one?
The IUPAC name of 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one (CID 10587855) is 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one?
The canonical SMILES for 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one is O=c1nc2ccc(Cl)c(F)c2c(C(F)(F)F)[nH]1.
What is the InChIKey of 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one?
The InChIKey is PFFHBFDQODLKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF4N2O/c10-3-1-2-4-5(6(3)11)7(9(12,13)14)16-8(17)15-4/h1-2H,(H,15,16,17).
What are the key properties of 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one?
6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one has a molecular weight of 266.58 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-4-(trifluoromethyl)-3H-quinazolin-2-one is sourced from PubChem (CID 10587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).