3,3,4-trifluoro-2-methylidenebutanoic acid

C5H5F3O2 — CID 19604746

IUPAC3,3,4-trifluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)(F)CF
InChIInChI=1S/C5H5F3O2/c1-3(4(9)10)5(7,8)2-6/h1-2H2,(H,9,10)
InChIKeyZVZKFXCYEAUECH-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.23
Rot. Bonds3

About 3,3,4-trifluoro-2-methylidenebutanoic acid

3,3,4-trifluoro-2-methylidenebutanoic acid (PubChem CID 19604746) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 3,3,4-trifluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,3,4-trifluoro-2-methylidenebutanoic acid
PubChem CID19604746
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name3,3,4-trifluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)(F)CF
InChIInChI=1S/C5H5F3O2/c1-3(4(9)10)5(7,8)2-6/h1-2H2,(H,9,10)
InChIKeyZVZKFXCYEAUECH-UHFFFAOYSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 51.23
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 3,3,4-trifluoro-2-methylidenebutanoic acid?
The IUPAC name of 3,3,4-trifluoro-2-methylidenebutanoic acid (CID 19604746) is 3,3,4-trifluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 3,3,4-trifluoro-2-methylidenebutanoic acid?
The canonical SMILES for 3,3,4-trifluoro-2-methylidenebutanoic acid is C=C(C(=O)O)C(F)(F)CF.
What is the InChIKey of 3,3,4-trifluoro-2-methylidenebutanoic acid?
The InChIKey is ZVZKFXCYEAUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(4(9)10)5(7,8)2-6/h1-2H2,(H,9,10).
What are the key properties of 3,3,4-trifluoro-2-methylidenebutanoic acid?
3,3,4-trifluoro-2-methylidenebutanoic acid has a molecular weight of 154.09 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 19604746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).