3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one

C4ClF7O — CID 15564851

IUPAC3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one
SMILESO=C(C(F)(F)F)C(F)(Cl)C(F)(F)F
InChIInChI=1S/C4ClF7O/c5-2(6,4(10,11)12)1(13)3(7,8)9
InChIKeyBEFHMDTXHPSQEI-UHFFFAOYSA-N
MW232.48 g/mol
LogP2.58
Rot. Bonds1

About 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one

3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one (PubChem CID 15564851) has the molecular formula C4ClF7O and a molecular weight of 232.48 g/mol. Its IUPAC name is 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one.

Molecular Properties

Compound Name3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one
PubChem CID15564851
Molecular FormulaC4ClF7O
Molecular Weight232.48 g/mol
Exact Mass231.95
IUPAC Name3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one
SMILESO=C(C(F)(F)F)C(F)(Cl)C(F)(F)F
InChIInChI=1S/C4ClF7O/c5-2(6,4(10,11)12)1(13)3(7,8)9
InChIKeyBEFHMDTXHPSQEI-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.48
LogP ≤ 52.58
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 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one?
The IUPAC name of 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one (CID 15564851) is 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one.
What is the SMILES notation for 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one?
The canonical SMILES for 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one is O=C(C(F)(F)F)C(F)(Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one?
The InChIKey is BEFHMDTXHPSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4ClF7O/c5-2(6,4(10,11)12)1(13)3(7,8)9.
What are the key properties of 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one?
3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one has a molecular weight of 232.48 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1,3,4,4,4-heptafluorobutan-2-one is sourced from PubChem (CID 15564851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).