1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile

C7H7ClF2N2O — CID 23104884

IUPAC1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)(F)CN1C(=O)CCl
InChIInChI=1S/C7H7ClF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2
InChIKeyPBXJEAYKZGZMIE-UHFFFAOYSA-N
MW208.59 g/mol
LogP0.98
Rot. Bonds1

About 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile

1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 23104884) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID23104884
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#CC1CC(F)(F)CN1C(=O)CCl
InChIInChI=1S/C7H7ClF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2
InChIKeyPBXJEAYKZGZMIE-UHFFFAOYSA-N
XLogP0.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile (CID 23104884) is 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile is N#CC1CC(F)(F)CN1C(=O)CCl.
What is the InChIKey of 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is PBXJEAYKZGZMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2.
What are the key properties of 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 208.59 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 23104884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).