2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone

C7H10ClF2NO — CID 121201140

IUPAC2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(C(F)F)C1
InChIInChI=1S/C7H10ClF2NO/c8-3-6(12)11-2-1-5(4-11)7(9)10/h5,7H,1-4H2
InChIKeyQOAFLDHTYJTSLW-UHFFFAOYSA-N
MW197.61 g/mol
LogP1.34
Rot. Bonds2

About 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone

2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 121201140) has the molecular formula C7H10ClF2NO and a molecular weight of 197.61 g/mol. Its IUPAC name is 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID121201140
Molecular FormulaC7H10ClF2NO
Molecular Weight197.61 g/mol
Exact Mass197.04
IUPAC Name2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(C(F)F)C1
InChIInChI=1S/C7H10ClF2NO/c8-3-6(12)11-2-1-5(4-11)7(9)10/h5,7H,1-4H2
InChIKeyQOAFLDHTYJTSLW-UHFFFAOYSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.61
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone (CID 121201140) is 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone is O=C(CCl)N1CCC(C(F)F)C1.
What is the InChIKey of 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QOAFLDHTYJTSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF2NO/c8-3-6(12)11-2-1-5(4-11)7(9)10/h5,7H,1-4H2.
What are the key properties of 2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 197.61 g/mol, XLogP of 1.34, 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-(difluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121201140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).