2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone

C8H13ClFNO — CID 167483929

IUPAC2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone
SMILESCCC1CCN(C(=O)C(F)Cl)C1
InChIInChI=1S/C8H13ClFNO/c1-2-6-3-4-11(5-6)8(12)7(9)10/h6-7H,2-5H2,1H3
InChIKeyYBTKZRFEFQHSJK-UHFFFAOYSA-N
MW193.65 g/mol
LogP1.78
Rot. Bonds2

About 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone

2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone (PubChem CID 167483929) has the molecular formula C8H13ClFNO and a molecular weight of 193.65 g/mol. Its IUPAC name is 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone
PubChem CID167483929
Molecular FormulaC8H13ClFNO
Molecular Weight193.65 g/mol
Exact Mass193.07
IUPAC Name2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone
SMILESCCC1CCN(C(=O)C(F)Cl)C1
InChIInChI=1S/C8H13ClFNO/c1-2-6-3-4-11(5-6)8(12)7(9)10/h6-7H,2-5H2,1H3
InChIKeyYBTKZRFEFQHSJK-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.65
LogP ≤ 51.78
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-Chloro-1-(2,2-dimethylpyrrolidin-1-yl)ethan-1-one
CID 21490105
2-Chloro-2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 167483918
2-Chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone
CID 169181312
2-chloro-2-fluoro-1-[(3R)-3-methylpyrrolidin-1-yl]ethanone
CID 170218600
2-Chloro-1-(2,4-dimethylpyrrolidin-1-yl)-2-fluoroethanone
CID 172247162
2-chloro-2-fluoro-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 176724862
(2R)-2-chloro-2-fluoro-1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 176753071
(2R)-2-chloro-2-fluoro-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 176753095
2-Chloro-2-fluoro-1-(2-methyl-4-propan-2-ylpyrrolidin-1-yl)ethanone
CID 179015844
1-[2-(Chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 102787077
2-Chloro-1-(4-(fluoromethyl)piperidin-1-yl)ethan-1-one
CID 121200914
2-Chloro-1-(4-(fluoromethyl)piperidin-1-yl)propan-1-one
CID 121200915

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone?
The IUPAC name of 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone (CID 167483929) is 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone.
What is the SMILES notation for 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone?
The canonical SMILES for 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone is CCC1CCN(C(=O)C(F)Cl)C1.
What is the InChIKey of 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone?
The InChIKey is YBTKZRFEFQHSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClFNO/c1-2-6-3-4-11(5-6)8(12)7(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone?
2-chloro-1-(3-ethylpyrrolidin-1-yl)-2-fluoroethanone has a molecular weight of 193.65 g/mol, XLogP of 1.78, 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-ethylpyrrolidin-1-yl)-2-fluoroethanone is sourced from PubChem (CID 167483929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).