4-chloro-3,4,4-trifluorobutan-2-one

C4H4ClF3O — CID 12646273

IUPAC4-chloro-3,4,4-trifluorobutan-2-one
SMILESCC(=O)C(F)C(F)(F)Cl
InChIInChI=1S/C4H4ClF3O/c1-2(9)3(6)4(5,7)8/h3H,1H3
InChIKeyREGQMPHLKYEWQZ-UHFFFAOYSA-N
MW160.52 g/mol
LogP1.75
Rot. Bonds2

About 4-chloro-3,4,4-trifluorobutan-2-one

4-chloro-3,4,4-trifluorobutan-2-one (PubChem CID 12646273) has the molecular formula C4H4ClF3O and a molecular weight of 160.52 g/mol. Its IUPAC name is 4-chloro-3,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name4-chloro-3,4,4-trifluorobutan-2-one
PubChem CID12646273
Molecular FormulaC4H4ClF3O
Molecular Weight160.52 g/mol
Exact Mass159.99
IUPAC Name4-chloro-3,4,4-trifluorobutan-2-one
SMILESCC(=O)C(F)C(F)(F)Cl
InChIInChI=1S/C4H4ClF3O/c1-2(9)3(6)4(5,7)8/h3H,1H3
InChIKeyREGQMPHLKYEWQZ-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.52
LogP ≤ 51.75
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 4-chloro-3,4,4-trifluorobutan-2-one?
The IUPAC name of 4-chloro-3,4,4-trifluorobutan-2-one (CID 12646273) is 4-chloro-3,4,4-trifluorobutan-2-one.
What is the SMILES notation for 4-chloro-3,4,4-trifluorobutan-2-one?
The canonical SMILES for 4-chloro-3,4,4-trifluorobutan-2-one is CC(=O)C(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-3,4,4-trifluorobutan-2-one?
The InChIKey is REGQMPHLKYEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF3O/c1-2(9)3(6)4(5,7)8/h3H,1H3.
What are the key properties of 4-chloro-3,4,4-trifluorobutan-2-one?
4-chloro-3,4,4-trifluorobutan-2-one has a molecular weight of 160.52 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,4,4-trifluorobutan-2-one is sourced from PubChem (CID 12646273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).