2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one

C11H7F3N2O2 — CID 135509807

IUPAC2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
SMILESO=C(Cc1nc2ccccc2c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8(17)5-9-15-7-4-2-1-3-6(7)10(18)16-9/h1-4H,5H2,(H,15,16,18)
InChIKeyJHVHPFSZQNIMKS-UHFFFAOYSA-N
MW256.18 g/mol
LogP1.60
Rot. Bonds2

About 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one

2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one (PubChem CID 135509807) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
PubChem CID135509807
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
SMILESO=C(Cc1nc2ccccc2c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8(17)5-9-15-7-4-2-1-3-6(7)10(18)16-9/h1-4H,5H2,(H,15,16,18)
InChIKeyJHVHPFSZQNIMKS-UHFFFAOYSA-N
XLogP1.60
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 137193206
2-[2-(1H-indol-3-yl)ethyl]-3H-quinazolin-4-one
CID 136903472
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-methylpropanoic acid
CID 135991285
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3H-quinazolin-4-one
CID 135690796
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
N-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methoxy]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 136756659
3-(4-oxo-3H-quinazolin-2-yl)-N-prop-2-ynylpropanamide
CID 135687166
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
2-[(2-amino-2-oxoethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetic acid
CID 136776108
N-(2-methylbutan-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135522437

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one (CID 135509807) is 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one is O=C(Cc1nc2ccccc2c(=O)[nH]1)C(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one?
The InChIKey is JHVHPFSZQNIMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)8(17)5-9-15-7-4-2-1-3-6(7)10(18)16-9/h1-4H,5H2,(H,15,16,18).
What are the key properties of 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one?
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one has a molecular weight of 256.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135509807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).