2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone

C12H12ClF2NO — CID 62224265

IUPAC2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Cl)c1ccc(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H12ClF2NO/c13-11(12(17)16-5-1-2-6-16)8-3-4-9(14)10(15)7-8/h3-4,7,11H,1-2,5-6H2
InChIKeyUVYGBJBVQSVPDY-UHFFFAOYSA-N
MW259.68 g/mol
LogP2.87
Rot. Bonds2

About 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone

2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 62224265) has the molecular formula C12H12ClF2NO and a molecular weight of 259.68 g/mol. Its IUPAC name is 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
PubChem CID62224265
Molecular FormulaC12H12ClF2NO
Molecular Weight259.68 g/mol
Exact Mass259.06
IUPAC Name2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(C(Cl)c1ccc(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H12ClF2NO/c13-11(12(17)16-5-1-2-6-16)8-3-4-9(14)10(15)7-8/h3-4,7,11H,1-2,5-6H2
InChIKeyUVYGBJBVQSVPDY-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 52.87
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-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone (CID 62224265) is 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone is O=C(C(Cl)c1ccc(F)c(F)c1)N1CCCC1.
What is the InChIKey of 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is UVYGBJBVQSVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO/c13-11(12(17)16-5-1-2-6-16)8-3-4-9(14)10(15)7-8/h3-4,7,11H,1-2,5-6H2.
What are the key properties of 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 259.68 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 62224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).