1-chloro-1,1-difluoropentan-3-one

C5H7ClF2O — CID 12656813

IUPAC1-chloro-1,1-difluoropentan-3-one
SMILESCCC(=O)CC(F)(F)Cl
InChIInChI=1S/C5H7ClF2O/c1-2-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKeyDRCJQWLGKCBMJK-UHFFFAOYSA-N
MW156.56 g/mol
LogP2.19
Rot. Bonds3

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

1-chloro-1,1-difluoropentan-3-one (PubChem CID 12656813) has the molecular formula C5H7ClF2O and a molecular weight of 156.56 g/mol. Its IUPAC name is 1-chloro-1,1-difluoropentan-3-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoropentan-3-one
PubChem CID12656813
Molecular FormulaC5H7ClF2O
Molecular Weight156.56 g/mol
Exact Mass156.02
IUPAC Name1-chloro-1,1-difluoropentan-3-one
SMILESCCC(=O)CC(F)(F)Cl
InChIInChI=1S/C5H7ClF2O/c1-2-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKeyDRCJQWLGKCBMJK-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.56
LogP ≤ 52.19
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-1,1-difluoropentan-3-one?
The IUPAC name of 1-chloro-1,1-difluoropentan-3-one (CID 12656813) is 1-chloro-1,1-difluoropentan-3-one.
What is the SMILES notation for 1-chloro-1,1-difluoropentan-3-one?
The canonical SMILES for 1-chloro-1,1-difluoropentan-3-one is CCC(=O)CC(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoropentan-3-one?
The InChIKey is DRCJQWLGKCBMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClF2O/c1-2-4(9)3-5(6,7)8/h2-3H2,1H3.
What are the key properties of 1-chloro-1,1-difluoropentan-3-one?
1-chloro-1,1-difluoropentan-3-one has a molecular weight of 156.56 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoropentan-3-one is sourced from PubChem (CID 12656813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).