1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one

C22H17F3N2O — CID 12000846

IUPAC1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O/c23-22(24,25)19-9-6-16(7-10-19)17-8-11-20-18(12-17)13-26-21(28)27(20)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28)
InChIKeyAEIQAWHFJHBATF-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.60
Rot. Bonds3

About 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one

1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one (PubChem CID 12000846) has the molecular formula C22H17F3N2O and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one
PubChem CID12000846
Molecular FormulaC22H17F3N2O
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O/c23-22(24,25)19-9-6-16(7-10-19)17-8-11-20-18(12-17)13-26-21(28)27(20)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28)
InChIKeyAEIQAWHFJHBATF-UHFFFAOYSA-N
XLogP5.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one?
The IUPAC name of 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one (CID 12000846) is 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one is O=C1NCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one?
The InChIKey is AEIQAWHFJHBATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O/c23-22(24,25)19-9-6-16(7-10-19)17-8-11-20-18(12-17)13-26-21(28)27(20)14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28).
What are the key properties of 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one?
1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 382.39 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 12000846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).