1-chloro-4,4,4-trifluorobutan-2-one

C4H4ClF3O — CID 14471032

IUPAC1-chloro-4,4,4-trifluorobutan-2-one
SMILESO=C(CCl)CC(F)(F)F
InChIInChI=1S/C4H4ClF3O/c5-2-3(9)1-4(6,7)8/h1-2H2
InChIKeyFEJLGVYDLXQEEV-UHFFFAOYSA-N
MW160.52 g/mol
LogP1.75
Rot. Bonds2

About 1-chloro-4,4,4-trifluorobutan-2-one

1-chloro-4,4,4-trifluorobutan-2-one (PubChem CID 14471032) has the molecular formula C4H4ClF3O and a molecular weight of 160.52 g/mol. Its IUPAC name is 1-chloro-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-chloro-4,4,4-trifluorobutan-2-one
PubChem CID14471032
Molecular FormulaC4H4ClF3O
Molecular Weight160.52 g/mol
Exact Mass159.99
IUPAC Name1-chloro-4,4,4-trifluorobutan-2-one
SMILESO=C(CCl)CC(F)(F)F
InChIInChI=1S/C4H4ClF3O/c5-2-3(9)1-4(6,7)8/h1-2H2
InChIKeyFEJLGVYDLXQEEV-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 1-chloro-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-chloro-4,4,4-trifluorobutan-2-one (CID 14471032) is 1-chloro-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-chloro-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-chloro-4,4,4-trifluorobutan-2-one is O=C(CCl)CC(F)(F)F.
What is the InChIKey of 1-chloro-4,4,4-trifluorobutan-2-one?
The InChIKey is FEJLGVYDLXQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF3O/c5-2-3(9)1-4(6,7)8/h1-2H2.
What are the key properties of 1-chloro-4,4,4-trifluorobutan-2-one?
1-chloro-4,4,4-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 1-chloro-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 14471032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).