3-(2,6-difluorophenyl)propanoyl chloride

C9H7ClF2O — CID 83402658

IUPAC3-(2,6-difluorophenyl)propanoyl chloride
SMILESO=C(Cl)CCc1c(F)cccc1F
InChIInChI=1S/C9H7ClF2O/c10-9(13)5-4-6-7(11)2-1-3-8(6)12/h1-3H,4-5H2
InChIKeyLKLXNAGJTXDZGA-UHFFFAOYSA-N
MW204.60 g/mol
LogP2.66
Rot. Bonds3

About 3-(2,6-difluorophenyl)propanoyl chloride

3-(2,6-difluorophenyl)propanoyl chloride (PubChem CID 83402658) has the molecular formula C9H7ClF2O and a molecular weight of 204.60 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)propanoyl chloride.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)propanoyl chloride
PubChem CID83402658
Molecular FormulaC9H7ClF2O
Molecular Weight204.60 g/mol
Exact Mass204.02
IUPAC Name3-(2,6-difluorophenyl)propanoyl chloride
SMILESO=C(Cl)CCc1c(F)cccc1F
InChIInChI=1S/C9H7ClF2O/c10-9(13)5-4-6-7(11)2-1-3-8(6)12/h1-3H,4-5H2
InChIKeyLKLXNAGJTXDZGA-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.60
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,6-difluorophenyl)propanoyl chloride 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 3-(2,6-difluorophenyl)propanoyl chloride?
The IUPAC name of 3-(2,6-difluorophenyl)propanoyl chloride (CID 83402658) is 3-(2,6-difluorophenyl)propanoyl chloride.
What is the SMILES notation for 3-(2,6-difluorophenyl)propanoyl chloride?
The canonical SMILES for 3-(2,6-difluorophenyl)propanoyl chloride is O=C(Cl)CCc1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)propanoyl chloride?
The InChIKey is LKLXNAGJTXDZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O/c10-9(13)5-4-6-7(11)2-1-3-8(6)12/h1-3H,4-5H2.
What are the key properties of 3-(2,6-difluorophenyl)propanoyl chloride?
3-(2,6-difluorophenyl)propanoyl chloride has a molecular weight of 204.60 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)propanoyl chloride is sourced from PubChem (CID 83402658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).