2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone

C7H11ClFNO — CID 169181312

IUPAC2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCN(C(=O)C(F)Cl)C1
InChIInChI=1S/C7H11ClFNO/c1-5-2-3-10(4-5)7(11)6(8)9/h5-6H,2-4H2,1H3
InChIKeyKDAXZCXCUFHHDI-UHFFFAOYSA-N
MW179.62 g/mol
LogP1.39
Rot. Bonds1

About 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone

2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone (PubChem CID 169181312) has the molecular formula C7H11ClFNO and a molecular weight of 179.62 g/mol. Its IUPAC name is 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone
PubChem CID169181312
Molecular FormulaC7H11ClFNO
Molecular Weight179.62 g/mol
Exact Mass179.05
IUPAC Name2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCN(C(=O)C(F)Cl)C1
InChIInChI=1S/C7H11ClFNO/c1-5-2-3-10(4-5)7(11)6(8)9/h5-6H,2-4H2,1H3
InChIKeyKDAXZCXCUFHHDI-UHFFFAOYSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.62
LogP ≤ 51.39
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-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone (CID 169181312) is 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone is CC1CCN(C(=O)C(F)Cl)C1.
What is the InChIKey of 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is KDAXZCXCUFHHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClFNO/c1-5-2-3-10(4-5)7(11)6(8)9/h5-6H,2-4H2,1H3.
What are the key properties of 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone?
2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 179.62 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-1-(3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 169181312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).