1,4,4-trichloro-5,5,5-trifluoropentan-2-one

C5H4Cl3F3O — CID 57049943

IUPAC1,4,4-trichloro-5,5,5-trifluoropentan-2-one
SMILESO=C(CCl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C5H4Cl3F3O/c6-2-3(12)1-4(7,8)5(9,10)11/h1-2H2
InChIKeyYOCGJGDMZLOYFU-UHFFFAOYSA-N
MW243.44 g/mol
LogP2.92
Rot. Bonds3

About 1,4,4-trichloro-5,5,5-trifluoropentan-2-one

1,4,4-trichloro-5,5,5-trifluoropentan-2-one (PubChem CID 57049943) has the molecular formula C5H4Cl3F3O and a molecular weight of 243.44 g/mol. Its IUPAC name is 1,4,4-trichloro-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1,4,4-trichloro-5,5,5-trifluoropentan-2-one
PubChem CID57049943
Molecular FormulaC5H4Cl3F3O
Molecular Weight243.44 g/mol
Exact Mass241.93
IUPAC Name1,4,4-trichloro-5,5,5-trifluoropentan-2-one
SMILESO=C(CCl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C5H4Cl3F3O/c6-2-3(12)1-4(7,8)5(9,10)11/h1-2H2
InChIKeyYOCGJGDMZLOYFU-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 52.92
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 1,4,4-trichloro-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1,4,4-trichloro-5,5,5-trifluoropentan-2-one (CID 57049943) is 1,4,4-trichloro-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1,4,4-trichloro-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1,4,4-trichloro-5,5,5-trifluoropentan-2-one is O=C(CCl)CC(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 1,4,4-trichloro-5,5,5-trifluoropentan-2-one?
The InChIKey is YOCGJGDMZLOYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3F3O/c6-2-3(12)1-4(7,8)5(9,10)11/h1-2H2.
What are the key properties of 1,4,4-trichloro-5,5,5-trifluoropentan-2-one?
1,4,4-trichloro-5,5,5-trifluoropentan-2-one has a molecular weight of 243.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trichloro-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 57049943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).