1,1,1,2,2-pentafluoro-5-methylhexan-3-one

C7H9F5O — CID 57137291

IUPAC1,1,1,2,2-pentafluoro-5-methylhexan-3-one
SMILESCC(C)CC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O/c1-4(2)3-5(13)6(8,9)7(10,11)12/h4H,3H2,1-2H3
InChIKeyUYRAZCCOBFIIEH-UHFFFAOYSA-N
MW204.14 g/mol
LogP2.80
Rot. Bonds3

About 1,1,1,2,2-pentafluoro-5-methylhexan-3-one

1,1,1,2,2-pentafluoro-5-methylhexan-3-one (PubChem CID 57137291) has the molecular formula C7H9F5O and a molecular weight of 204.14 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-5-methylhexan-3-one.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-5-methylhexan-3-one
PubChem CID57137291
Molecular FormulaC7H9F5O
Molecular Weight204.14 g/mol
Exact Mass204.06
IUPAC Name1,1,1,2,2-pentafluoro-5-methylhexan-3-one
SMILESCC(C)CC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O/c1-4(2)3-5(13)6(8,9)7(10,11)12/h4H,3H2,1-2H3
InChIKeyUYRAZCCOBFIIEH-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.14
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The IUPAC name of 1,1,1,2,2-pentafluoro-5-methylhexan-3-one (CID 57137291) is 1,1,1,2,2-pentafluoro-5-methylhexan-3-one.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The canonical SMILES for 1,1,1,2,2-pentafluoro-5-methylhexan-3-one is CC(C)CC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The InChIKey is UYRAZCCOBFIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O/c1-4(2)3-5(13)6(8,9)7(10,11)12/h4H,3H2,1-2H3.
What are the key properties of 1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
1,1,1,2,2-pentafluoro-5-methylhexan-3-one has a molecular weight of 204.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-5-methylhexan-3-one is sourced from PubChem (CID 57137291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).