4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one

C6H7ClF3NO — CID 174283236

IUPAC4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1C(F)(F)F
InChIInChI=1S/C6H7ClF3NO/c7-2-4-1-5(12)11(3-4)6(8,9)10/h4H,1-3H2
InChIKeyKVCMOYSCHHLVQD-UHFFFAOYSA-N
MW201.57 g/mol
LogP1.59
Rot. Bonds1

About 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one

4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 174283236) has the molecular formula C6H7ClF3NO and a molecular weight of 201.57 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
PubChem CID174283236
Molecular FormulaC6H7ClF3NO
Molecular Weight201.57 g/mol
Exact Mass201.02
IUPAC Name4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1C(F)(F)F
InChIInChI=1S/C6H7ClF3NO/c7-2-4-1-5(12)11(3-4)6(8,9)10/h4H,1-3H2
InChIKeyKVCMOYSCHHLVQD-UHFFFAOYSA-N
XLogP1.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.57
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one 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 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one (CID 174283236) is 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is KVCMOYSCHHLVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3NO/c7-2-4-1-5(12)11(3-4)6(8,9)10/h4H,1-3H2.
What are the key properties of 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 201.57 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 174283236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).