(Z)-2-(trifluoromethyl)but-2-enoic acid

C5H5F3O2 — CID 55277256

IUPAC(Z)-2-(trifluoromethyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-2-3(4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/b3-2-
InChIKeyGEVFZSAOHVYCQR-IHWYPQMZSA-N
MW154.09 g/mol
LogP1.58
Rot. Bonds1

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

(Z)-2-(trifluoromethyl)but-2-enoic acid (PubChem CID 55277256) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is (Z)-2-(trifluoromethyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(trifluoromethyl)but-2-enoic acid
PubChem CID55277256
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name(Z)-2-(trifluoromethyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-2-3(4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/b3-2-
InChIKeyGEVFZSAOHVYCQR-IHWYPQMZSA-N
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tiglic acid
CID 125468
Citraconic acid
CID 643798
Mesaconic acid
CID 638129
2,3-Dimethylacrylic acid, (Z)-
CID 643915
2-Butenoic acid, 2-methyl-
CID 6656
(2E)-4,4,4-trifluoro-3-methylbut-2-enoic acid
CID 5463458
Methylbutenedioic acid
CID 874
4,4,4-Trifluoro-3-methyl-2-butenoic acid
CID 5708835
4,4,4-Trifluoro-3-methylbut-2-enoic acid
CID 144338
(2E)-4,4-difluoro-3-methylbut-2-enoic acid
CID 89976397
1,1-Difluoroethene;2-methylprop-2-enoic acid
CID 20136200
5,5,5-Trifluoro-2-methylpent-2-enoic acid
CID 57009292

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(trifluoromethyl)but-2-enoic acid?
The IUPAC name of (Z)-2-(trifluoromethyl)but-2-enoic acid (CID 55277256) is (Z)-2-(trifluoromethyl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(trifluoromethyl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(trifluoromethyl)but-2-enoic acid is C/C=C(/C(=O)O)C(F)(F)F.
What is the InChIKey of (Z)-2-(trifluoromethyl)but-2-enoic acid?
The InChIKey is GEVFZSAOHVYCQR-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-2-3(4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/b3-2-.
What are the key properties of (Z)-2-(trifluoromethyl)but-2-enoic acid?
(Z)-2-(trifluoromethyl)but-2-enoic acid has a molecular weight of 154.09 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(trifluoromethyl)but-2-enoic acid is sourced from PubChem (CID 55277256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).