1-chloro-1,1-difluoro-3-methylhexan-2-one

C7H11ClF2O — CID 107896380

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

About 1-chloro-1,1-difluoro-3-methylhexan-2-one

1-chloro-1,1-difluoro-3-methylhexan-2-one (PubChem CID 107896380) has the molecular formula C7H11ClF2O and a molecular weight of 184.61 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-methylhexan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-methylhexan-2-one
PubChem CID107896380
Molecular FormulaC7H11ClF2O
Molecular Weight184.61 g/mol
Exact Mass184.05
IUPAC Name1-chloro-1,1-difluoro-3-methylhexan-2-one
SMILESCCCC(C)C(=O)C(F)(F)Cl
InChIInChI=1S/C7H11ClF2O/c1-3-4-5(2)6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyQDSUBQZDXQSNQI-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-1,1-difluoro-3-methylhexan-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

Related Compounds

1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
CID 107891338
(2R)-2-methylpentanoyl chloride
CID 7160703
3-amino-3,5-dimethyloctan-4-one
CID 107890205
(6S)-4,6-dimethylnonan-5-one
CID 177467625
2-ethoxy-2,4-dimethylheptan-3-one
CID 107896398
(4R)-4-methylheptan-3-one
CID 12696684
CID 159174397
CID 159174397
(4R)-2,4-dimethylheptan-3-one
CID 6999069
2-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 62659666
2,2,5-trimethyloctane-3,4-dione
CID 11191887
(3S)-3-methyl-2-oxohexanamide
CID 145466724
lithium 2-methylpentanoate
CID 122554466

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-methylhexan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-methylhexan-2-one (CID 107896380) is 1-chloro-1,1-difluoro-3-methylhexan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-methylhexan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-methylhexan-2-one is CCCC(C)C(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-methylhexan-2-one?
The InChIKey is QDSUBQZDXQSNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF2O/c1-3-4-5(2)6(11)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 1-chloro-1,1-difluoro-3-methylhexan-2-one?
1-chloro-1,1-difluoro-3-methylhexan-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-1,1-difluoro-3-methylhexan-2-one is sourced from PubChem (CID 107896380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).