2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one

C16H10ClF3N2O — CID 137108931

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cc(Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H10ClF3N2O/c1-8-3-2-4-12-13(8)21-14(22-15(12)23)9-5-10(16(18,19)20)7-11(17)6-9/h2-7H,1H3,(H,21,22,23)
InChIKeyWTOOOHNXVMPOSR-UHFFFAOYSA-N
MW338.72 g/mol
LogP4.57
Rot. Bonds1

About 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one

2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 137108931) has the molecular formula C16H10ClF3N2O and a molecular weight of 338.72 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
PubChem CID137108931
Molecular FormulaC16H10ClF3N2O
Molecular Weight338.72 g/mol
Exact Mass338.04
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(-c3cc(Cl)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H10ClF3N2O/c1-8-3-2-4-12-13(8)21-14(22-15(12)23)9-5-10(16(18,19)20)7-11(17)6-9/h2-7H,1H3,(H,21,22,23)
InChIKeyWTOOOHNXVMPOSR-UHFFFAOYSA-N
XLogP4.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one (CID 137108931) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(-c3cc(Cl)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is WTOOOHNXVMPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O/c1-8-3-2-4-12-13(8)21-14(22-15(12)23)9-5-10(16(18,19)20)7-11(17)6-9/h2-7H,1H3,(H,21,22,23).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one?
2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 338.72 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)phenyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137108931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).