2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C15H9F3N2O — CID 135566970

IUPAC2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
InChIKeyLSKQRMBPLLMJRR-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.61
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 135566970) has the molecular formula C15H9F3N2O and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID135566970
Molecular FormulaC15H9F3N2O
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
InChIKeyLSKQRMBPLLMJRR-UHFFFAOYSA-N
XLogP3.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 135566970) is 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is LSKQRMBPLLMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 290.24 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135566970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).