4,4,4-trifluoro-2-methylbut-2-enoic acid

C5H5F3O2 — CID 53406079

IUPAC4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(=CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H5F3O2/c1-3(4(9)10)2-5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyKKNLARLTLMDINT-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.58
Rot. Bonds1

About 4,4,4-trifluoro-2-methylbut-2-enoic acid

4,4,4-trifluoro-2-methylbut-2-enoic acid (PubChem CID 53406079) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylbut-2-enoic acid
PubChem CID53406079
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(=CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H5F3O2/c1-3(4(9)10)2-5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyKKNLARLTLMDINT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylbut-2-enoic acid?
The IUPAC name of 4,4,4-trifluoro-2-methylbut-2-enoic acid (CID 53406079) is 4,4,4-trifluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-methylbut-2-enoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-methylbut-2-enoic acid is CC(=CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-methylbut-2-enoic acid?
The InChIKey is KKNLARLTLMDINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(4(9)10)2-5(6,7)8/h2H,1H3,(H,9,10).
What are the key properties of 4,4,4-trifluoro-2-methylbut-2-enoic acid?
4,4,4-trifluoro-2-methylbut-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 4,4,4-trifluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 53406079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).