1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one

C6F10O — CID 12656409

IUPAC1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one
SMILESO=C(C(=C(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F10O/c7-3(8)1(5(11,12)13)2(17)4(9,10)6(14,15)16
InChIKeyQOPBPTHPABCRER-UHFFFAOYSA-N
MW278.05 g/mol
LogP3.47
Rot. Bonds2

About 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one

1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one (PubChem CID 12656409) has the molecular formula C6F10O and a molecular weight of 278.05 g/mol. Its IUPAC name is 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one
PubChem CID12656409
Molecular FormulaC6F10O
Molecular Weight278.05 g/mol
Exact Mass277.98
IUPAC Name1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one
SMILESO=C(C(=C(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6F10O/c7-3(8)1(5(11,12)13)2(17)4(9,10)6(14,15)16
InChIKeyQOPBPTHPABCRER-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one?
The IUPAC name of 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one (CID 12656409) is 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one.
What is the SMILES notation for 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one?
The canonical SMILES for 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one is O=C(C(=C(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one?
The InChIKey is QOPBPTHPABCRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F10O/c7-3(8)1(5(11,12)13)2(17)4(9,10)6(14,15)16.
What are the key properties of 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one?
1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one has a molecular weight of 278.05 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 12656409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).