3-(trifluoromethyl)but-3-enoic acid

C5H5F3O2 — CID 19844958

IUPAC3-(trifluoromethyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h1-2H2,(H,9,10)
InChIKeySCKMBUHNXLLCDZ-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.58
Rot. Bonds2

About 3-(trifluoromethyl)but-3-enoic acid

3-(trifluoromethyl)but-3-enoic acid (PubChem CID 19844958) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 3-(trifluoromethyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)but-3-enoic acid
PubChem CID19844958
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name3-(trifluoromethyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h1-2H2,(H,9,10)
InChIKeySCKMBUHNXLLCDZ-UHFFFAOYSA-N
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)but-3-enoic acid?
The IUPAC name of 3-(trifluoromethyl)but-3-enoic acid (CID 19844958) is 3-(trifluoromethyl)but-3-enoic acid.
What is the SMILES notation for 3-(trifluoromethyl)but-3-enoic acid?
The canonical SMILES for 3-(trifluoromethyl)but-3-enoic acid is C=C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)but-3-enoic acid?
The InChIKey is SCKMBUHNXLLCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h1-2H2,(H,9,10).
What are the key properties of 3-(trifluoromethyl)but-3-enoic acid?
3-(trifluoromethyl)but-3-enoic acid has a molecular weight of 154.09 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)but-3-enoic acid is sourced from PubChem (CID 19844958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).