1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one

C4Cl3F5O — CID 15916237

IUPAC1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one
SMILESO=C(C(Cl)(Cl)Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C4Cl3F5O/c5-3(6,7)1(13)2(8,9)4(10,11)12
InChIKeyXPPFGNMHXZHSNL-UHFFFAOYSA-N
MW265.39 g/mol
LogP3.12
Rot. Bonds1

About 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one

1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one (PubChem CID 15916237) has the molecular formula C4Cl3F5O and a molecular weight of 265.39 g/mol. Its IUPAC name is 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one
PubChem CID15916237
Molecular FormulaC4Cl3F5O
Molecular Weight265.39 g/mol
Exact Mass263.89
IUPAC Name1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one
SMILESO=C(C(Cl)(Cl)Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C4Cl3F5O/c5-3(6,7)1(13)2(8,9)4(10,11)12
InChIKeyXPPFGNMHXZHSNL-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one?
The IUPAC name of 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one (CID 15916237) is 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one.
What is the SMILES notation for 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one?
The canonical SMILES for 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one is O=C(C(Cl)(Cl)Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one?
The InChIKey is XPPFGNMHXZHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl3F5O/c5-3(6,7)1(13)2(8,9)4(10,11)12.
What are the key properties of 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one?
1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one has a molecular weight of 265.39 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3,3,4,4,4-pentafluorobutan-2-one is sourced from PubChem (CID 15916237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).