7-(trifluoromethyl)-4aH-quinazolin-4-one

C9H5F3N2O — CID 72733956

IUPAC7-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C(C(F)(F)F)C=CC12
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4,6H
InChIKeyWVNQNYLBADKHKQ-UHFFFAOYSA-N
MW214.15 g/mol
LogP1.67
Rot. Bonds

About 7-(trifluoromethyl)-4aH-quinazolin-4-one

7-(trifluoromethyl)-4aH-quinazolin-4-one (PubChem CID 72733956) has the molecular formula C9H5F3N2O and a molecular weight of 214.15 g/mol. Its IUPAC name is 7-(trifluoromethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-4aH-quinazolin-4-one
PubChem CID72733956
Molecular FormulaC9H5F3N2O
Molecular Weight214.15 g/mol
Exact Mass214.04
IUPAC Name7-(trifluoromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C(C(F)(F)F)C=CC12
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4,6H
InChIKeyWVNQNYLBADKHKQ-UHFFFAOYSA-N
XLogP1.67
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7aS)-1,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 97056718
7-bromo-3-(trifluoromethyl)-4aH-quinolin-2-one
CID 178188561
2,3-dichloro-5-(trifluoromethyl)-2,3-dihydropyridine
CID 154525659
(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407549
6-iodo-2-(trifluoromethyl)-4aH-quinolin-4-one
CID 138058869
5-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 162553286
6,6-dimethyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 130437764
methyl 1-methoxy-5-(trifluoromethyl)-2H-pyridine-2-carboxylate
CID 150603743
1-fluoro-5-(trifluoromethyl)-2H-pyridine-2-sulfonate
CID 154233643
5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 140726094
6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 134486006
[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-[3-(bromomethyl)-4-fluorophenyl]methanone
CID 142144501

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-4aH-quinazolin-4-one?
The IUPAC name of 7-(trifluoromethyl)-4aH-quinazolin-4-one (CID 72733956) is 7-(trifluoromethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 7-(trifluoromethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 7-(trifluoromethyl)-4aH-quinazolin-4-one is O=C1N=CN=C2C=C(C(F)(F)F)C=CC12.
What is the InChIKey of 7-(trifluoromethyl)-4aH-quinazolin-4-one?
The InChIKey is WVNQNYLBADKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4,6H.
What are the key properties of 7-(trifluoromethyl)-4aH-quinazolin-4-one?
7-(trifluoromethyl)-4aH-quinazolin-4-one has a molecular weight of 214.15 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 72733956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).