1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one

C5Cl3F7O — CID 22407639

IUPAC1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one
SMILESO=C(C(F)(F)Cl)C(Cl)(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C5Cl3F7O/c6-2(7,1(16)3(8,9)10)4(11,12)5(13,14)15
InChIKeyUGCJBHHZLJHSFL-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.76
Rot. Bonds3

About 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one

1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one (PubChem CID 22407639) has the molecular formula C5Cl3F7O and a molecular weight of 315.40 g/mol. Its IUPAC name is 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one.

Molecular Properties

Compound Name1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one
PubChem CID22407639
Molecular FormulaC5Cl3F7O
Molecular Weight315.40 g/mol
Exact Mass313.89
IUPAC Name1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one
SMILESO=C(C(F)(F)Cl)C(Cl)(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C5Cl3F7O/c6-2(7,1(16)3(8,9)10)4(11,12)5(13,14)15
InChIKeyUGCJBHHZLJHSFL-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.76
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 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one?
The IUPAC name of 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one (CID 22407639) is 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one.
What is the SMILES notation for 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one?
The canonical SMILES for 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one is O=C(C(F)(F)Cl)C(Cl)(Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one?
The InChIKey is UGCJBHHZLJHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl3F7O/c6-2(7,1(16)3(8,9)10)4(11,12)5(13,14)15.
What are the key properties of 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one?
1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one has a molecular weight of 315.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one is sourced from PubChem (CID 22407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).