1-chloro-3-ethyl-1,1-difluoropentan-2-one

C7H11ClF2O — CID 112574780

IUPAC1-chloro-3-ethyl-1,1-difluoropentan-2-one
SMILESCCC(CC)C(=O)C(F)(F)Cl
InChIInChI=1S/C7H11ClF2O/c1-3-5(4-2)6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyFKORWODXWBQVAO-UHFFFAOYSA-N
MW184.61 g/mol
LogP2.82
Rot. Bonds4

About 1-chloro-3-ethyl-1,1-difluoropentan-2-one

1-chloro-3-ethyl-1,1-difluoropentan-2-one (PubChem CID 112574780) has the molecular formula C7H11ClF2O and a molecular weight of 184.61 g/mol. Its IUPAC name is 1-chloro-3-ethyl-1,1-difluoropentan-2-one.

Molecular Properties

Compound Name1-chloro-3-ethyl-1,1-difluoropentan-2-one
PubChem CID112574780
Molecular FormulaC7H11ClF2O
Molecular Weight184.61 g/mol
Exact Mass184.05
IUPAC Name1-chloro-3-ethyl-1,1-difluoropentan-2-one
SMILESCCC(CC)C(=O)C(F)(F)Cl
InChIInChI=1S/C7H11ClF2O/c1-3-5(4-2)6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyFKORWODXWBQVAO-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-3-ethyl-1,1-difluoropentan-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 1-chloro-3-ethyl-1,1-difluoropentan-2-one?
The IUPAC name of 1-chloro-3-ethyl-1,1-difluoropentan-2-one (CID 112574780) is 1-chloro-3-ethyl-1,1-difluoropentan-2-one.
What is the SMILES notation for 1-chloro-3-ethyl-1,1-difluoropentan-2-one?
The canonical SMILES for 1-chloro-3-ethyl-1,1-difluoropentan-2-one is CCC(CC)C(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-3-ethyl-1,1-difluoropentan-2-one?
The InChIKey is FKORWODXWBQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF2O/c1-3-5(4-2)6(11)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 1-chloro-3-ethyl-1,1-difluoropentan-2-one?
1-chloro-3-ethyl-1,1-difluoropentan-2-one has a molecular weight of 184.61 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-1,1-difluoropentan-2-one is sourced from PubChem (CID 112574780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).