4,4-difluoro-2-methylidenebutanoic acid

C5H6F2O2 — CID 19760808

IUPAC4,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)F)C(=O)O
InChIInChI=1S/C5H6F2O2/c1-3(5(8)9)2-4(6)7/h4H,1-2H2,(H,8,9)
InChIKeyWRBXUIARCMHKDB-UHFFFAOYSA-N
MW136.10 g/mol
LogP1.28
Rot. Bonds3

About 4,4-difluoro-2-methylidenebutanoic acid

4,4-difluoro-2-methylidenebutanoic acid (PubChem CID 19760808) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 4,4-difluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-methylidenebutanoic acid
PubChem CID19760808
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name4,4-difluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)F)C(=O)O
InChIInChI=1S/C5H6F2O2/c1-3(5(8)9)2-4(6)7/h4H,1-2H2,(H,8,9)
InChIKeyWRBXUIARCMHKDB-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4-difluoro-2-methylidenebutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethylacrylic acid
CID 19166
2,2-Difluoro-3-methylbut-3-enoic acid
CID 13469588
4,4,4-Trifluoro-2-methylenebutanoic acid
CID 19784041
1,1-Difluoroethene;2-methylprop-2-enoic acid
CID 20136200
3,3,4,4,4-Pentafluoro-2-methylidenebutanoic acid
CID 11148186
4-Fluoro-2-methylidenebutanoic acid
CID 18667920
4,4,4-Trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid
CID 18751529
3-(Difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
CID 18790377
3,3,4-Trifluoro-2-methylidenebutanoic acid
CID 19604746
3-(Trifluoromethyl)but-3-enoic acid
CID 19844958
3,3-Difluoro-2-methylidenebutanoic acid
CID 19901713
3,4-Difluoro-2-methylidenebutanoic acid
CID 19901714

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methylidenebutanoic acid?
The IUPAC name of 4,4-difluoro-2-methylidenebutanoic acid (CID 19760808) is 4,4-difluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 4,4-difluoro-2-methylidenebutanoic acid?
The canonical SMILES for 4,4-difluoro-2-methylidenebutanoic acid is C=C(CC(F)F)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-methylidenebutanoic acid?
The InChIKey is WRBXUIARCMHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c1-3(5(8)9)2-4(6)7/h4H,1-2H2,(H,8,9).
What are the key properties of 4,4-difluoro-2-methylidenebutanoic acid?
4,4-difluoro-2-methylidenebutanoic acid has a molecular weight of 136.10 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 19760808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).