1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone

C12H12F3NO — CID 123801587

IUPAC1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CC(F)(F)C2)c(F)c1
InChIInChI=1S/C12H12F3NO/c1-8-2-3-9(10(13)4-8)5-11(17)16-6-12(14,15)7-16/h2-4H,5-7H2,1H3
InChIKeyBWABUEVKWKBZOP-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.15
Rot. Bonds2

About 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone

1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone (PubChem CID 123801587) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone
PubChem CID123801587
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CC(F)(F)C2)c(F)c1
InChIInChI=1S/C12H12F3NO/c1-8-2-3-9(10(13)4-8)5-11(17)16-6-12(14,15)7-16/h2-4H,5-7H2,1H3
InChIKeyBWABUEVKWKBZOP-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-2-(2-fluoro-4-methylphenyl)ethanone
CID 123302860
(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135117138
1-(3,3-difluoroazetidin-1-yl)-2-phenylethanone
CID 141369177
3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide
CID 146848371
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
2-(2-hydroxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 142614199
2-(4-chloro-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
CID 56923362
N-[(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 61033995
1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone (CID 123801587) is 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CC(F)(F)C2)c(F)c1.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone?
The InChIKey is BWABUEVKWKBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8-2-3-9(10(13)4-8)5-11(17)16-6-12(14,15)7-16/h2-4H,5-7H2,1H3.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone?
1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone has a molecular weight of 243.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-2-(2-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 123801587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).