3,4,4-trifluorobut-3-en-2-one

C4H3F3O — CID 13492163

IUPAC3,4,4-trifluorobut-3-en-2-one
SMILESCC(=O)C(F)=C(F)F
InChIInChI=1S/C4H3F3O/c1-2(8)3(5)4(6)7/h1H3
InChIKeyCSGMSIADSCCRNO-UHFFFAOYSA-N
MW124.06 g/mol
LogP1.65
Rot. Bonds1

About 3,4,4-trifluorobut-3-en-2-one

3,4,4-trifluorobut-3-en-2-one (PubChem CID 13492163) has the molecular formula C4H3F3O and a molecular weight of 124.06 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-en-2-one
PubChem CID13492163
Molecular FormulaC4H3F3O
Molecular Weight124.06 g/mol
Exact Mass124.01
IUPAC Name3,4,4-trifluorobut-3-en-2-one
SMILESCC(=O)C(F)=C(F)F
InChIInChI=1S/C4H3F3O/c1-2(8)3(5)4(6)7/h1H3
InChIKeyCSGMSIADSCCRNO-UHFFFAOYSA-N
XLogP1.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.06
LogP ≤ 51.65
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 3,4,4-trifluorobut-3-en-2-one?
The IUPAC name of 3,4,4-trifluorobut-3-en-2-one (CID 13492163) is 3,4,4-trifluorobut-3-en-2-one.
What is the SMILES notation for 3,4,4-trifluorobut-3-en-2-one?
The canonical SMILES for 3,4,4-trifluorobut-3-en-2-one is CC(=O)C(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-en-2-one?
The InChIKey is CSGMSIADSCCRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O/c1-2(8)3(5)4(6)7/h1H3.
What are the key properties of 3,4,4-trifluorobut-3-en-2-one?
3,4,4-trifluorobut-3-en-2-one has a molecular weight of 124.06 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-en-2-one is sourced from PubChem (CID 13492163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).