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

C5H5F3O3 — CID 126982227

IUPAC2-hydroxy-3-(trifluoromethyl)but-3-enoic acid
SMILESC=C(C(O)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-2(5(6,7)8)3(9)4(10)11/h3,9H,1H2,(H,10,11)
InChIKeyNWMHRKJXOZXMPE-UHFFFAOYSA-N
MW170.09 g/mol
LogP0.55
Rot. Bonds2

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

2-hydroxy-3-(trifluoromethyl)but-3-enoic acid (PubChem CID 126982227) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(trifluoromethyl)but-3-enoic acid
PubChem CID126982227
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Name2-hydroxy-3-(trifluoromethyl)but-3-enoic acid
SMILESC=C(C(O)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-2(5(6,7)8)3(9)4(10)11/h3,9H,1H2,(H,10,11)
InChIKeyNWMHRKJXOZXMPE-UHFFFAOYSA-N
XLogP0.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid?
The IUPAC name of 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid (CID 126982227) is 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid.
What is the SMILES notation for 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid?
The canonical SMILES for 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid is C=C(C(O)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid?
The InChIKey is NWMHRKJXOZXMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c1-2(5(6,7)8)3(9)4(10)11/h3,9H,1H2,(H,10,11).
What are the key properties of 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid?
2-hydroxy-3-(trifluoromethyl)but-3-enoic acid has a molecular weight of 170.09 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(trifluoromethyl)but-3-enoic acid is sourced from PubChem (CID 126982227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).