3,4-difluoro-2-methylidenebutanoic acid

C5H6F2O2 — CID 19901714

IUPAC3,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)CF
InChIInChI=1S/C5H6F2O2/c1-3(5(8)9)4(7)2-6/h4H,1-2H2,(H,8,9)
InChIKeyLIJDEMNFNROBCD-UHFFFAOYSA-N
MW136.10 g/mol
LogP0.93
Rot. Bonds3

About 3,4-difluoro-2-methylidenebutanoic acid

3,4-difluoro-2-methylidenebutanoic acid (PubChem CID 19901714) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 3,4-difluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-methylidenebutanoic acid
PubChem CID19901714
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name3,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)CF
InChIInChI=1S/C5H6F2O2/c1-3(5(8)9)4(7)2-6/h4H,1-2H2,(H,8,9)
InChIKeyLIJDEMNFNROBCD-UHFFFAOYSA-N
XLogP0.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 50.93
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 3,4-difluoro-2-methylidenebutanoic acid?
The IUPAC name of 3,4-difluoro-2-methylidenebutanoic acid (CID 19901714) is 3,4-difluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 3,4-difluoro-2-methylidenebutanoic acid?
The canonical SMILES for 3,4-difluoro-2-methylidenebutanoic acid is C=C(C(=O)O)C(F)CF.
What is the InChIKey of 3,4-difluoro-2-methylidenebutanoic acid?
The InChIKey is LIJDEMNFNROBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-3(5(8)9)4(7)2-6/h4H,1-2H2,(H,8,9).
What are the key properties of 3,4-difluoro-2-methylidenebutanoic acid?
3,4-difluoro-2-methylidenebutanoic acid has a molecular weight of 136.10 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 19901714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).