5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one

C9H4ClF3N2O — CID 77218590

IUPAC5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(C(F)(F)F)N=C2C=CC=C(Cl)C12
InChIInChI=1S/C9H4ClF3N2O/c10-4-2-1-3-5-6(4)7(16)15-8(14-5)9(11,12)13/h1-3,6H
InChIKeyAXWWVURFDSBXHR-UHFFFAOYSA-N
MW248.59 g/mol
LogP2.24
Rot. Bonds

About 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one

5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one (PubChem CID 77218590) has the molecular formula C9H4ClF3N2O and a molecular weight of 248.59 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
PubChem CID77218590
Molecular FormulaC9H4ClF3N2O
Molecular Weight248.59 g/mol
Exact Mass248.00
IUPAC Name5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(C(F)(F)F)N=C2C=CC=C(Cl)C12
InChIInChI=1S/C9H4ClF3N2O/c10-4-2-1-3-5-6(4)7(16)15-8(14-5)9(11,12)13/h1-3,6H
InChIKeyAXWWVURFDSBXHR-UHFFFAOYSA-N
XLogP2.24
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.59
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
5-methyl-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73866466
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-bromo-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059135
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
The IUPAC name of 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one (CID 77218590) is 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one is O=C1N=C(C(F)(F)F)N=C2C=CC=C(Cl)C12.
What is the InChIKey of 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
The InChIKey is AXWWVURFDSBXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O/c10-4-2-1-3-5-6(4)7(16)15-8(14-5)9(11,12)13/h1-3,6H.
What are the key properties of 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one has a molecular weight of 248.59 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 77218590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).