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

C6H4F6O — CID 11481145

IUPAC5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one
SMILESCC(=O)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h2H,1H3
InChIKeyNXASNTUMEFAWRZ-UHFFFAOYSA-N
MW206.09 g/mol
LogP2.63
Rot. Bonds1

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

5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one (PubChem CID 11481145) has the molecular formula C6H4F6O and a molecular weight of 206.09 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one
PubChem CID11481145
Molecular FormulaC6H4F6O
Molecular Weight206.09 g/mol
Exact Mass206.02
IUPAC Name5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one
SMILESCC(=O)C=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h2H,1H3
InChIKeyNXASNTUMEFAWRZ-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one?
The IUPAC name of 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one (CID 11481145) is 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one is CC(=O)C=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one?
The InChIKey is NXASNTUMEFAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h2H,1H3.
What are the key properties of 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one?
5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one has a molecular weight of 206.09 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-(trifluoromethyl)pent-3-en-2-one is sourced from PubChem (CID 11481145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).