2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone

C8H12ClF2NO — CID 130685067

IUPAC2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone
SMILESCCC1(C)CN(C(=O)C(F)(F)Cl)C1
InChIInChI=1S/C8H12ClF2NO/c1-3-7(2)4-12(5-7)6(13)8(9,10)11/h3-5H2,1-2H3
InChIKeyQFXFFMNETHRWOB-UHFFFAOYSA-N
MW211.64 g/mol
LogP2.08
Rot. Bonds2

About 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone

2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone (PubChem CID 130685067) has the molecular formula C8H12ClF2NO and a molecular weight of 211.64 g/mol. Its IUPAC name is 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone
PubChem CID130685067
Molecular FormulaC8H12ClF2NO
Molecular Weight211.64 g/mol
Exact Mass211.06
IUPAC Name2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone
SMILESCCC1(C)CN(C(=O)C(F)(F)Cl)C1
InChIInChI=1S/C8H12ClF2NO/c1-3-7(2)4-12(5-7)6(13)8(9,10)11/h3-5H2,1-2H3
InChIKeyQFXFFMNETHRWOB-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.64
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone
CID 130921516
1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-fluoro-2-methylpropan-1-one
CID 130562004
2-amino-1-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118447158
3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile
CID 130677992
(2R)-2-amino-1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxy-2-methylpropan-1-one;ethane
CID 144942226
3-(4-ethyl-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 62734025
azetidin-1-yl-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]methanone
CID 118447951
1-(3-ethyl-3-methylpiperidin-1-yl)propan-1-one
CID 127370172
[(1R)-2,2-difluorocyclopropyl]-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]methanone
CID 147863064
2-(aminomethyl)-2-ethyl-1-(2,2,6,6-tetramethylmorpholin-4-yl)butan-1-one
CID 102743331
1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)-2,2,2-trifluoroethanone
CID 91172286
1-(2-fluoro-2-methylpropanoyl)-3-methylazetidine-3-carbonitrile
CID 126992670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone?
The IUPAC name of 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone (CID 130685067) is 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone.
What is the SMILES notation for 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone?
The canonical SMILES for 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone is CCC1(C)CN(C(=O)C(F)(F)Cl)C1.
What is the InChIKey of 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone?
The InChIKey is QFXFFMNETHRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2NO/c1-3-7(2)4-12(5-7)6(13)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone?
2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone has a molecular weight of 211.64 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-ethyl-3-methylazetidin-1-yl)-2,2-difluoroethanone is sourced from PubChem (CID 130685067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).