3-fluoro-2-(trifluoromethyl)prop-2-enoic acid

C4H2F4O2 — CID 54420498

IUPAC3-fluoro-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(=CF)C(F)(F)F
InChIInChI=1S/C4H2F4O2/c5-1-2(3(9)10)4(6,7)8/h1H,(H,9,10)
InChIKeyWALZFEZYWOYHNA-UHFFFAOYSA-N
MW158.05 g/mol
LogP1.49
Rot. Bonds1

About 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid

3-fluoro-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 54420498) has the molecular formula C4H2F4O2 and a molecular weight of 158.05 g/mol. Its IUPAC name is 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-(trifluoromethyl)prop-2-enoic acid
PubChem CID54420498
Molecular FormulaC4H2F4O2
Molecular Weight158.05 g/mol
Exact Mass158.00
IUPAC Name3-fluoro-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(=CF)C(F)(F)F
InChIInChI=1S/C4H2F4O2/c5-1-2(3(9)10)4(6,7)8/h1H,(H,9,10)
InChIKeyWALZFEZYWOYHNA-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.05
LogP ≤ 51.49
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 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid (CID 54420498) is 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid is O=C(O)C(=CF)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is WALZFEZYWOYHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F4O2/c5-1-2(3(9)10)4(6,7)8/h1H,(H,9,10).
What are the key properties of 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid?
3-fluoro-2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 158.05 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 54420498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).