3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid

C5H3F5O2 — CID 11148186

IUPAC3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F5O2/c1-2(3(11)12)4(6,7)5(8,9)10/h1H2,(H,11,12)
InChIKeyPWQMEAXMUJBLNU-UHFFFAOYSA-N
MW190.07 g/mol
LogP1.82
Rot. Bonds2

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

3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid (PubChem CID 11148186) has the molecular formula C5H3F5O2 and a molecular weight of 190.07 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid
PubChem CID11148186
Molecular FormulaC5H3F5O2
Molecular Weight190.07 g/mol
Exact Mass190.01
IUPAC Name3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F5O2/c1-2(3(11)12)4(6,7)5(8,9)10/h1H2,(H,11,12)
InChIKeyPWQMEAXMUJBLNU-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid (CID 11148186) is 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid is C=C(C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid?
The InChIKey is PWQMEAXMUJBLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O2/c1-2(3(11)12)4(6,7)5(8,9)10/h1H2,(H,11,12).
What are the key properties of 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid?
3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid has a molecular weight of 190.07 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 11148186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).