1-chloro-5-fluoro-3,3-dimethylpentan-2-one

C7H12ClFO — CID 86022646

IUPAC1-chloro-5-fluoro-3,3-dimethylpentan-2-one
SMILESCC(C)(CCF)C(=O)CCl
InChIInChI=1S/C7H12ClFO/c1-7(2,3-4-9)6(10)5-8/h3-5H2,1-2H3
InChIKeyWWFNSWWDEZQOOB-UHFFFAOYSA-N
MW166.62 g/mol
LogP2.18
Rot. Bonds4

About 1-chloro-5-fluoro-3,3-dimethylpentan-2-one

1-chloro-5-fluoro-3,3-dimethylpentan-2-one (PubChem CID 86022646) has the molecular formula C7H12ClFO and a molecular weight of 166.62 g/mol. Its IUPAC name is 1-chloro-5-fluoro-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-chloro-5-fluoro-3,3-dimethylpentan-2-one
PubChem CID86022646
Molecular FormulaC7H12ClFO
Molecular Weight166.62 g/mol
Exact Mass166.06
IUPAC Name1-chloro-5-fluoro-3,3-dimethylpentan-2-one
SMILESCC(C)(CCF)C(=O)CCl
InChIInChI=1S/C7H12ClFO/c1-7(2,3-4-9)6(10)5-8/h3-5H2,1-2H3
InChIKeyWWFNSWWDEZQOOB-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.62
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-3,3-dimethylpentan-2-one?
The IUPAC name of 1-chloro-5-fluoro-3,3-dimethylpentan-2-one (CID 86022646) is 1-chloro-5-fluoro-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-chloro-5-fluoro-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-chloro-5-fluoro-3,3-dimethylpentan-2-one is CC(C)(CCF)C(=O)CCl.
What is the InChIKey of 1-chloro-5-fluoro-3,3-dimethylpentan-2-one?
The InChIKey is WWFNSWWDEZQOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClFO/c1-7(2,3-4-9)6(10)5-8/h3-5H2,1-2H3.
What are the key properties of 1-chloro-5-fluoro-3,3-dimethylpentan-2-one?
1-chloro-5-fluoro-3,3-dimethylpentan-2-one has a molecular weight of 166.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-3,3-dimethylpentan-2-one is sourced from PubChem (CID 86022646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).