3,3,4,4,4-pentafluorobutanoic acid

C4H3F5O2 — CID 11148047

IUPAC3,3,4,4,4-pentafluorobutanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F5O2/c5-3(6,1-2(10)11)4(7,8)9/h1H2,(H,10,11)
InChIKeyUVLNQGHDUGHTGV-UHFFFAOYSA-N
MW178.06 g/mol
LogP1.66
Rot. Bonds2

About 3,3,4,4,4-pentafluorobutanoic acid

3,3,4,4,4-pentafluorobutanoic acid (PubChem CID 11148047) has the molecular formula C4H3F5O2 and a molecular weight of 178.06 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutanoic acid
PubChem CID11148047
Molecular FormulaC4H3F5O2
Molecular Weight178.06 g/mol
Exact Mass178.01
IUPAC Name3,3,4,4,4-pentafluorobutanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F5O2/c5-3(6,1-2(10)11)4(7,8)9/h1H2,(H,10,11)
InChIKeyUVLNQGHDUGHTGV-UHFFFAOYSA-N
XLogP1.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-pentafluorobutanoic acid?
The IUPAC name of 3,3,4,4,4-pentafluorobutanoic acid (CID 11148047) is 3,3,4,4,4-pentafluorobutanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutanoic acid?
The canonical SMILES for 3,3,4,4,4-pentafluorobutanoic acid is O=C(O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutanoic acid?
The InChIKey is UVLNQGHDUGHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F5O2/c5-3(6,1-2(10)11)4(7,8)9/h1H2,(H,10,11).
What are the key properties of 3,3,4,4,4-pentafluorobutanoic acid?
3,3,4,4,4-pentafluorobutanoic acid has a molecular weight of 178.06 g/mol, XLogP of 1.66, 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-pentafluorobutanoic acid is sourced from PubChem (CID 11148047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).