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

C9H4ClF3N2O — CID 138059330

IUPAC6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(C(F)(F)F)N=C2C=CC(Cl)=CC12
InChIInChI=1S/C9H4ClF3N2O/c10-4-1-2-6-5(3-4)7(16)15-8(14-6)9(11,12)13/h1-3,5H
InChIKeyCDJSXQXXSPHZKH-UHFFFAOYSA-N
MW248.59 g/mol
LogP2.24
Rot. Bonds

About 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one

6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one (PubChem CID 138059330) has the molecular formula C9H4ClF3N2O and a molecular weight of 248.59 g/mol. Its IUPAC name is 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
PubChem CID138059330
Molecular FormulaC9H4ClF3N2O
Molecular Weight248.59 g/mol
Exact Mass248.00
IUPAC Name6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(C(F)(F)F)N=C2C=CC(Cl)=CC12
InChIInChI=1S/C9H4ClF3N2O/c10-4-1-2-6-5(3-4)7(16)15-8(14-6)9(11,12)13/h1-3,5H
InChIKeyCDJSXQXXSPHZKH-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

7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
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
2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72739866
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
5-methyl-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73866466

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
The IUPAC name of 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one (CID 138059330) is 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one is O=C1N=C(C(F)(F)F)N=C2C=CC(Cl)=CC12.
What is the InChIKey of 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
The InChIKey is CDJSXQXXSPHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O/c10-4-1-2-6-5(3-4)7(16)15-8(14-6)9(11,12)13/h1-3,5H.
What are the key properties of 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one?
6-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 6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 138059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).