2-(2,2,2-trifluoroethyl)but-3-enoic acid

C6H7F3O2 — CID 20693760

IUPAC2-(2,2,2-trifluoroethyl)but-3-enoic acid
SMILESC=CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h2,4H,1,3H2,(H,10,11)
InChIKeySUIPXFASKORWHY-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.83
Rot. Bonds3

About 2-(2,2,2-trifluoroethyl)but-3-enoic acid

2-(2,2,2-trifluoroethyl)but-3-enoic acid (PubChem CID 20693760) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)but-3-enoic acid
PubChem CID20693760
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name2-(2,2,2-trifluoroethyl)but-3-enoic acid
SMILESC=CC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h2,4H,1,3H2,(H,10,11)
InChIKeySUIPXFASKORWHY-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2,2,2-trifluoroethyl)but-3-enoic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)but-3-enoic acid (CID 20693760) is 2-(2,2,2-trifluoroethyl)but-3-enoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)but-3-enoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)but-3-enoic acid is C=CC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)but-3-enoic acid?
The InChIKey is SUIPXFASKORWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h2,4H,1,3H2,(H,10,11).
What are the key properties of 2-(2,2,2-trifluoroethyl)but-3-enoic acid?
2-(2,2,2-trifluoroethyl)but-3-enoic acid has a molecular weight of 168.11 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)but-3-enoic acid is sourced from PubChem (CID 20693760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).