4,4,4-trifluorobut-2-enoic acid

C4H3F3O2 — CID 2782431

IUPAC4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)C=CC(F)(F)F
InChIInChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)
InChIKeyQZBAYURFHCTXOJ-UHFFFAOYSA-N
MW140.06 g/mol
LogP1.19
Rot. Bonds1

About 4,4,4-trifluorobut-2-enoic acid

4,4,4-trifluorobut-2-enoic acid (PubChem CID 2782431) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-enoic acid
PubChem CID2782431
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Name4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)C=CC(F)(F)F
InChIInChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)
InChIKeyQZBAYURFHCTXOJ-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 4,4,4-trifluorobut-2-enoic acid (CID 2782431) is 4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 4,4,4-trifluorobut-2-enoic acid is O=C(O)C=CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-enoic acid?
The InChIKey is QZBAYURFHCTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9).
What are the key properties of 4,4,4-trifluorobut-2-enoic acid?
4,4,4-trifluorobut-2-enoic acid has a molecular weight of 140.06 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 2782431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).