1-chloro-3-fluoro-3-methylbutan-2-one

C5H8ClFO — CID 12742559

IUPAC1-chloro-3-fluoro-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)CCl
InChIInChI=1S/C5H8ClFO/c1-5(2,7)4(8)3-6/h3H2,1-2H3
InChIKeyUZALWUYLRWEWNQ-UHFFFAOYSA-N
MW138.57 g/mol
LogP1.54
Rot. Bonds2

About 1-chloro-3-fluoro-3-methylbutan-2-one

1-chloro-3-fluoro-3-methylbutan-2-one (PubChem CID 12742559) has the molecular formula C5H8ClFO and a molecular weight of 138.57 g/mol. Its IUPAC name is 1-chloro-3-fluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-chloro-3-fluoro-3-methylbutan-2-one
PubChem CID12742559
Molecular FormulaC5H8ClFO
Molecular Weight138.57 g/mol
Exact Mass138.02
IUPAC Name1-chloro-3-fluoro-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)CCl
InChIInChI=1S/C5H8ClFO/c1-5(2,7)4(8)3-6/h3H2,1-2H3
InChIKeyUZALWUYLRWEWNQ-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.57
LogP ≤ 51.54
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-3-fluoro-3-methylbutan-2-one?
The IUPAC name of 1-chloro-3-fluoro-3-methylbutan-2-one (CID 12742559) is 1-chloro-3-fluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-chloro-3-fluoro-3-methylbutan-2-one?
The canonical SMILES for 1-chloro-3-fluoro-3-methylbutan-2-one is CC(C)(F)C(=O)CCl.
What is the InChIKey of 1-chloro-3-fluoro-3-methylbutan-2-one?
The InChIKey is UZALWUYLRWEWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClFO/c1-5(2,7)4(8)3-6/h3H2,1-2H3.
What are the key properties of 1-chloro-3-fluoro-3-methylbutan-2-one?
1-chloro-3-fluoro-3-methylbutan-2-one has a molecular weight of 138.57 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 12742559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).