3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one

C11H9F4NO — CID 102589072

IUPAC3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one
SMILESCc1ccc(C2NC(=O)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F4NO/c1-6-2-4-7(5-3-6)8-10(12,9(17)16-8)11(13,14)15/h2-5,8H,1H3,(H,16,17)
InChIKeyCEWAYYAAUYNTFF-UHFFFAOYSA-N
MW247.19 g/mol
LogP2.44
Rot. Bonds1

About 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one

3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one (PubChem CID 102589072) has the molecular formula C11H9F4NO and a molecular weight of 247.19 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one.

Molecular Properties

Compound Name3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one
PubChem CID102589072
Molecular FormulaC11H9F4NO
Molecular Weight247.19 g/mol
Exact Mass247.06
IUPAC Name3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one
SMILESCc1ccc(C2NC(=O)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F4NO/c1-6-2-4-7(5-3-6)8-10(12,9(17)16-8)11(13,14)15/h2-5,8H,1H3,(H,16,17)
InChIKeyCEWAYYAAUYNTFF-UHFFFAOYSA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7,11-bis(4-methylphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 14321196
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117113
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
1-[(1S)-2,2-difluorocyclopropyl]-4-methylbenzene
CID 52630352
1-(2,2-difluorocyclopropyl)-4-methylbenzene
CID 25210513
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649
(4R,5R,6R)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117645
(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043782
4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylic acid
CID 2763318
4-ethyl-2-(4-methylphenyl)-5-(trifluoromethyl)pyrazolidin-3-one
CID 141453692

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one?
The IUPAC name of 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one (CID 102589072) is 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one.
What is the SMILES notation for 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one?
The canonical SMILES for 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one is Cc1ccc(C2NC(=O)C2(F)C(F)(F)F)cc1.
What is the InChIKey of 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one?
The InChIKey is CEWAYYAAUYNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO/c1-6-2-4-7(5-3-6)8-10(12,9(17)16-8)11(13,14)15/h2-5,8H,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one?
3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one has a molecular weight of 247.19 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)azetidin-2-one is sourced from PubChem (CID 102589072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).