2-(fluoromethyl)but-2-enoic acid

C5H7FO2 — CID 57012215

IUPAC2-(fluoromethyl)but-2-enoic acid
SMILESCC=C(CF)C(=O)O
InChIInChI=1S/C5H7FO2/c1-2-4(3-6)5(7)8/h2H,3H2,1H3,(H,7,8)
InChIKeyMGLRQQMOXOYROX-UHFFFAOYSA-N
MW118.11 g/mol
LogP0.99
Rot. Bonds2

About 2-(fluoromethyl)but-2-enoic acid

2-(fluoromethyl)but-2-enoic acid (PubChem CID 57012215) has the molecular formula C5H7FO2 and a molecular weight of 118.11 g/mol. Its IUPAC name is 2-(fluoromethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(fluoromethyl)but-2-enoic acid
PubChem CID57012215
Molecular FormulaC5H7FO2
Molecular Weight118.11 g/mol
Exact Mass118.04
IUPAC Name2-(fluoromethyl)but-2-enoic acid
SMILESCC=C(CF)C(=O)O
InChIInChI=1S/C5H7FO2/c1-2-4(3-6)5(7)8/h2H,3H2,1H3,(H,7,8)
InChIKeyMGLRQQMOXOYROX-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.11
LogP ≤ 50.99
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 2-(fluoromethyl)but-2-enoic acid?
The IUPAC name of 2-(fluoromethyl)but-2-enoic acid (CID 57012215) is 2-(fluoromethyl)but-2-enoic acid.
What is the SMILES notation for 2-(fluoromethyl)but-2-enoic acid?
The canonical SMILES for 2-(fluoromethyl)but-2-enoic acid is CC=C(CF)C(=O)O.
What is the InChIKey of 2-(fluoromethyl)but-2-enoic acid?
The InChIKey is MGLRQQMOXOYROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO2/c1-2-4(3-6)5(7)8/h2H,3H2,1H3,(H,7,8).
What are the key properties of 2-(fluoromethyl)but-2-enoic acid?
2-(fluoromethyl)but-2-enoic acid has a molecular weight of 118.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)but-2-enoic acid is sourced from PubChem (CID 57012215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).