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

C5H5F3O2 — CID 22603724

IUPAC3,4,4-trifluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)C(F)F
InChIInChI=1S/C5H5F3O2/c1-2(5(9)10)3(6)4(7)8/h3-4H,1H2,(H,9,10)
InChIKeyBNJPUIDIGFUJBR-UHFFFAOYSA-N
MW154.09 g/mol
LogP1.23
Rot. Bonds3

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

3,4,4-trifluoro-2-methylidenebutanoic acid (PubChem CID 22603724) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 3,4,4-trifluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,4,4-trifluoro-2-methylidenebutanoic acid
PubChem CID22603724
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name3,4,4-trifluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)C(F)F
InChIInChI=1S/C5H5F3O2/c1-2(5(9)10)3(6)4(7)8/h3-4H,1H2,(H,9,10)
InChIKeyBNJPUIDIGFUJBR-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 3,4,4-trifluoro-2-methylidenebutanoic acid?
The IUPAC name of 3,4,4-trifluoro-2-methylidenebutanoic acid (CID 22603724) is 3,4,4-trifluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 3,4,4-trifluoro-2-methylidenebutanoic acid?
The canonical SMILES for 3,4,4-trifluoro-2-methylidenebutanoic acid is C=C(C(=O)O)C(F)C(F)F.
What is the InChIKey of 3,4,4-trifluoro-2-methylidenebutanoic acid?
The InChIKey is BNJPUIDIGFUJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-2(5(9)10)3(6)4(7)8/h3-4H,1H2,(H,9,10).
What are the key properties of 3,4,4-trifluoro-2-methylidenebutanoic acid?
3,4,4-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 3,4,4-trifluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 22603724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).