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

C5H5F3O2 — CID 19784041

IUPAC4,4,4-trifluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H5F3O2/c1-3(4(9)10)2-5(6,7)8/h1-2H2,(H,9,10)
InChIKeyVKDRQBLSQAJUJA-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.58
Rot. Bonds2

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

4,4,4-trifluoro-2-methylidenebutanoic acid (PubChem CID 19784041) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylidenebutanoic acid
PubChem CID19784041
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name4,4,4-trifluoro-2-methylidenebutanoic acid
SMILESC=C(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H5F3O2/c1-3(4(9)10)2-5(6,7)8/h1-2H2,(H,9,10)
InChIKeyVKDRQBLSQAJUJA-UHFFFAOYSA-N
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 51.58
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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Related Compounds

2-Ethylacrylic acid
CID 19166
2,2-Difluoro-3-methylbut-3-enoic acid
CID 13469588
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
4,4-Difluoro-2-methylidenebutanoic acid
CID 19760808
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 4,4,4-trifluoro-2-methylidenebutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-methylidenebutanoic acid (CID 19784041) is 4,4,4-trifluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-methylidenebutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-methylidenebutanoic acid is C=C(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-methylidenebutanoic acid?
The InChIKey is VKDRQBLSQAJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(4(9)10)2-5(6,7)8/h1-2H2,(H,9,10).
What are the key properties of 4,4,4-trifluoro-2-methylidenebutanoic acid?
4,4,4-trifluoro-2-methylidenebutanoic acid has a molecular weight of 154.09 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 19784041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).