2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

C14H11F5N2O — CID 137054048

IUPAC2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCC(F)(F)C2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H11F5N2O/c15-13(16)4-3-7(6-13)11-20-10-5-8(14(17,18)19)1-2-9(10)12(22)21-11/h1-2,5,7H,3-4,6H2,(H,20,21,22)
InChIKeyUBPUNADLKLCZSK-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.84
Rot. Bonds1

About 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 137054048) has the molecular formula C14H11F5N2O and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID137054048
Molecular FormulaC14H11F5N2O
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCC(F)(F)C2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H11F5N2O/c15-13(16)4-3-7(6-13)11-20-10-5-8(14(17,18)19)1-2-9(10)12(22)21-11/h1-2,5,7H,3-4,6H2,(H,20,21,22)
InChIKeyUBPUNADLKLCZSK-UHFFFAOYSA-N
XLogP3.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-[(1R)-3,3-difluorocyclopentyl]-3H-quinazolin-4-one
CID 137230504
2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136783614
2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136705332
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 140551089
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
6-bromo-2-[(1S)-3,3-dimethylcyclopentyl]-3H-quinazolin-4-one
CID 137100940
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
2-cyclopentyl-7-[2-[(1S)-3,3-difluorocyclopentyl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazole
CID 159429365
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536
2-cyclopropyl-6-[(E)-prop-1-enyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098064
7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 137054048) is 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(C2CCC(F)(F)C2)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is UBPUNADLKLCZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O/c15-13(16)4-3-7(6-13)11-20-10-5-8(14(17,18)19)1-2-9(10)12(22)21-11/h1-2,5,7H,3-4,6H2,(H,20,21,22).
What are the key properties of 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 318.25 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 137054048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).