2,4-bis(trifluoromethyl)penta-1,4-dien-3-one

C7H4F6O — CID 87182942

IUPAC2,4-bis(trifluoromethyl)penta-1,4-dien-3-one
SMILESC=C(C(=O)C(=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F6O/c1-3(6(8,9)10)5(14)4(2)7(11,12)13/h1-2H2
InChIKeyVEONOIBMDPQVSU-UHFFFAOYSA-N
MW218.10 g/mol
LogP2.79
Rot. Bonds2

About 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one

2,4-bis(trifluoromethyl)penta-1,4-dien-3-one (PubChem CID 87182942) has the molecular formula C7H4F6O and a molecular weight of 218.10 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)penta-1,4-dien-3-one
PubChem CID87182942
Molecular FormulaC7H4F6O
Molecular Weight218.10 g/mol
Exact Mass218.02
IUPAC Name2,4-bis(trifluoromethyl)penta-1,4-dien-3-one
SMILESC=C(C(=O)C(=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F6O/c1-3(6(8,9)10)5(14)4(2)7(11,12)13/h1-2H2
InChIKeyVEONOIBMDPQVSU-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.10
LogP ≤ 52.79
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 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
The IUPAC name of 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one (CID 87182942) is 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one is C=C(C(=O)C(=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
The InChIKey is VEONOIBMDPQVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6O/c1-3(6(8,9)10)5(14)4(2)7(11,12)13/h1-2H2.
What are the key properties of 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
2,4-bis(trifluoromethyl)penta-1,4-dien-3-one has a molecular weight of 218.10 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)penta-1,4-dien-3-one is sourced from PubChem (CID 87182942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).