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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Related Compounds

1,1,1,2,2-Pentafluorohept-6-en-3-one
CID 108095912
1,1,1,2,2,4,4-Heptafluorohept-6-en-3-one
CID 20083901
1,1,1,3,3-Pentafluorohex-5-en-2-one
CID 21062402
(3-Allyl-)heptafluorobutan-2-one
CID 22074693
4,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 23469358
5,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 54225292
1,1,3,3-Tetrafluorohex-5-en-2-one
CID 58705068
1,1,1-Trifluoro-4-methylpent-4-en-2-one
CID 79178673
2,3,3,5,5,6-Hexafluorohepta-1,6-dien-4-one
CID 87181987
2,4-Bis(trifluoromethyl)penta-1,4-dien-3-one
CID 87182942
4,4,5-Trifluoro-2-methylpent-1-en-3-one
CID 88766815
4,4,5,5-Tetrafluoro-2-methylhex-1-en-3-one
CID 122425186

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).