2-(trifluoromethyl)but-3-enoic acid

C5H5F3O2 — CID 87955946

IUPAC2-(trifluoromethyl)but-3-enoic acid
SMILESC=CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-2-3(4(9)10)5(6,7)8/h2-3H,1H2,(H,9,10)
InChIKeyUXABBWJXJPZOGJ-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.44
Rot. Bonds2

About 2-(trifluoromethyl)but-3-enoic acid

2-(trifluoromethyl)but-3-enoic acid (PubChem CID 87955946) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 2-(trifluoromethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)but-3-enoic acid
PubChem CID87955946
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name2-(trifluoromethyl)but-3-enoic acid
SMILESC=CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-2-3(4(9)10)5(6,7)8/h2-3H,1H2,(H,9,10)
InChIKeyUXABBWJXJPZOGJ-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;2-fluorobut-3-enoic acid
CID 173159919
2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
CID 10352669
4,4,4-trifluoro-3-prop-2-enoxybutanoic acid
CID 63073757
(2R,3S)-3-tert-butyl-2-fluoropent-4-enoic acid
CID 102124540
(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid
CID 102124542
(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
CID 162033601
4,4-difluorohexa-1,5-dien-3-one
CID 54144679
carbonic acid;1,1,1,4,4,4-hexafluorobut-2-ene
CID 160871889
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
CID 172893227
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
5-(trifluoromethyl)octa-1,7-dien-4-one
CID 10921356

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)but-3-enoic acid?
The IUPAC name of 2-(trifluoromethyl)but-3-enoic acid (CID 87955946) is 2-(trifluoromethyl)but-3-enoic acid.
What is the SMILES notation for 2-(trifluoromethyl)but-3-enoic acid?
The canonical SMILES for 2-(trifluoromethyl)but-3-enoic acid is C=CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)but-3-enoic acid?
The InChIKey is UXABBWJXJPZOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-2-3(4(9)10)5(6,7)8/h2-3H,1H2,(H,9,10).
What are the key properties of 2-(trifluoromethyl)but-3-enoic acid?
2-(trifluoromethyl)but-3-enoic acid has a molecular weight of 154.09 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)but-3-enoic acid is sourced from PubChem (CID 87955946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).