3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one

C17H13F3N2O — CID 71090446

IUPAC3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2ccc(C(F)(F)F)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H13F3N2O/c1-11-21-15-8-7-13(17(18,19)20)9-14(15)16(23)22(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyWHIAKVRSZUWYFC-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.77
Rot. Bonds2

About 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one

3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 71090446) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one
PubChem CID71090446
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2ccc(C(F)(F)F)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H13F3N2O/c1-11-21-15-8-7-13(17(18,19)20)9-14(15)16(23)22(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyWHIAKVRSZUWYFC-UHFFFAOYSA-N
XLogP3.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one (CID 71090446) is 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one is Cc1nc2ccc(C(F)(F)F)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is WHIAKVRSZUWYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-11-21-15-8-7-13(17(18,19)20)9-14(15)16(23)22(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one?
3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 318.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 71090446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).