1-chloro-6,6-difluorononan-2-one

C9H15ClF2O — CID 89205326

IUPAC1-chloro-6,6-difluorononan-2-one
SMILESCCCC(F)(F)CCCC(=O)CCl
InChIInChI=1S/C9H15ClF2O/c1-2-5-9(11,12)6-3-4-8(13)7-10/h2-7H2,1H3
InChIKeyCQPGJTDKINQLFF-UHFFFAOYSA-N
MW212.67 g/mol
LogP3.40
Rot. Bonds7

About 1-chloro-6,6-difluorononan-2-one

1-chloro-6,6-difluorononan-2-one (PubChem CID 89205326) has the molecular formula C9H15ClF2O and a molecular weight of 212.67 g/mol. Its IUPAC name is 1-chloro-6,6-difluorononan-2-one.

Molecular Properties

Compound Name1-chloro-6,6-difluorononan-2-one
PubChem CID89205326
Molecular FormulaC9H15ClF2O
Molecular Weight212.67 g/mol
Exact Mass212.08
IUPAC Name1-chloro-6,6-difluorononan-2-one
SMILESCCCC(F)(F)CCCC(=O)CCl
InChIInChI=1S/C9H15ClF2O/c1-2-5-9(11,12)6-3-4-8(13)7-10/h2-7H2,1H3
InChIKeyCQPGJTDKINQLFF-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-6,6-difluorononan-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-6,6-difluorononan-2-one?
The IUPAC name of 1-chloro-6,6-difluorononan-2-one (CID 89205326) is 1-chloro-6,6-difluorononan-2-one.
What is the SMILES notation for 1-chloro-6,6-difluorononan-2-one?
The canonical SMILES for 1-chloro-6,6-difluorononan-2-one is CCCC(F)(F)CCCC(=O)CCl.
What is the InChIKey of 1-chloro-6,6-difluorononan-2-one?
The InChIKey is CQPGJTDKINQLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF2O/c1-2-5-9(11,12)6-3-4-8(13)7-10/h2-7H2,1H3.
What are the key properties of 1-chloro-6,6-difluorononan-2-one?
1-chloro-6,6-difluorononan-2-one has a molecular weight of 212.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,6-difluorononan-2-one is sourced from PubChem (CID 89205326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).