1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone

C13H14ClF2NO — CID 118220555

IUPAC1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1ccc(CCl)c(F)c1F
InChIInChI=1S/C13H14ClF2NO/c1-8(18)17-6-2-3-11(17)10-5-4-9(7-14)12(15)13(10)16/h4-5,11H,2-3,6-7H2,1H3
InChIKeyQDSPQHYKIZBJMD-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.39
Rot. Bonds2

About 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone

1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone (PubChem CID 118220555) has the molecular formula C13H14ClF2NO and a molecular weight of 273.71 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone
PubChem CID118220555
Molecular FormulaC13H14ClF2NO
Molecular Weight273.71 g/mol
Exact Mass273.07
IUPAC Name1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1ccc(CCl)c(F)c1F
InChIInChI=1S/C13H14ClF2NO/c1-8(18)17-6-2-3-11(17)10-5-4-9(7-14)12(15)13(10)16/h4-5,11H,2-3,6-7H2,1H3
InChIKeyQDSPQHYKIZBJMD-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 118220649
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 82279491
3-(1-acetylpyrrolidin-2-yl)-1H-pyridin-2-one
CID 102539627
1-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]ethanone
CID 102538999
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
1-[(2R)-2-(2-methyl-6-morpholin-4-yl-3-pyridinyl)pyrrolidin-1-yl]ethanone
CID 124500229
3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62727780
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
3-chloro-2-methyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 62727967
1-[2-(4-methyl-3-pyridinyl)piperidin-1-yl]ethanone
CID 102539175
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone (CID 118220555) is 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1ccc(CCl)c(F)c1F.
What is the InChIKey of 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QDSPQHYKIZBJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO/c1-8(18)17-6-2-3-11(17)10-5-4-9(7-14)12(15)13(10)16/h4-5,11H,2-3,6-7H2,1H3.
What are the key properties of 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone?
1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 273.71 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)-2,3-difluorophenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118220555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).