1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one

C6H4F6O — CID 89175195

IUPAC1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one
SMILESC=C(CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O/c1-3(5(7,8)9)2-4(13)6(10,11)12/h1-2H2
InChIKeyJFNYONQPYFUBNU-UHFFFAOYSA-N
MW206.08 g/mol
LogP2.63
Rot. Bonds2

About 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one

1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one (PubChem CID 89175195) has the molecular formula C6H4F6O and a molecular weight of 206.08 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one
PubChem CID89175195
Molecular FormulaC6H4F6O
Molecular Weight206.08 g/mol
Exact Mass206.02
IUPAC Name1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one
SMILESC=C(CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O/c1-3(5(7,8)9)2-4(13)6(10,11)12/h1-2H2
InChIKeyJFNYONQPYFUBNU-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one (CID 89175195) is 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one is C=C(CC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one?
The InChIKey is JFNYONQPYFUBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O/c1-3(5(7,8)9)2-4(13)6(10,11)12/h1-2H2.
What are the key properties of 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one?
1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one has a molecular weight of 206.08 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(trifluoromethyl)pent-4-en-2-one is sourced from PubChem (CID 89175195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).