4-chloro-3,3,4,4-tetrafluorobutanoic acid

C4H3ClF4O2 — CID 15544179

IUPAC4-chloro-3,3,4,4-tetrafluorobutanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)Cl
InChIInChI=1S/C4H3ClF4O2/c5-4(8,9)3(6,7)1-2(10)11/h1H2,(H,10,11)
InChIKeyQZMSIRQSEGIXMZ-UHFFFAOYSA-N
MW194.51 g/mol
LogP1.93
Rot. Bonds3

About 4-chloro-3,3,4,4-tetrafluorobutanoic acid

4-chloro-3,3,4,4-tetrafluorobutanoic acid (PubChem CID 15544179) has the molecular formula C4H3ClF4O2 and a molecular weight of 194.51 g/mol. Its IUPAC name is 4-chloro-3,3,4,4-tetrafluorobutanoic acid.

Molecular Properties

Compound Name4-chloro-3,3,4,4-tetrafluorobutanoic acid
PubChem CID15544179
Molecular FormulaC4H3ClF4O2
Molecular Weight194.51 g/mol
Exact Mass193.98
IUPAC Name4-chloro-3,3,4,4-tetrafluorobutanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)Cl
InChIInChI=1S/C4H3ClF4O2/c5-4(8,9)3(6,7)1-2(10)11/h1H2,(H,10,11)
InChIKeyQZMSIRQSEGIXMZ-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.51
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,3,4,4-tetrafluorobutanoic acid?
The IUPAC name of 4-chloro-3,3,4,4-tetrafluorobutanoic acid (CID 15544179) is 4-chloro-3,3,4,4-tetrafluorobutanoic acid.
What is the SMILES notation for 4-chloro-3,3,4,4-tetrafluorobutanoic acid?
The canonical SMILES for 4-chloro-3,3,4,4-tetrafluorobutanoic acid is O=C(O)CC(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-3,3,4,4-tetrafluorobutanoic acid?
The InChIKey is QZMSIRQSEGIXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF4O2/c5-4(8,9)3(6,7)1-2(10)11/h1H2,(H,10,11).
What are the key properties of 4-chloro-3,3,4,4-tetrafluorobutanoic acid?
4-chloro-3,3,4,4-tetrafluorobutanoic acid has a molecular weight of 194.51 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,3,4,4-tetrafluorobutanoic acid is sourced from PubChem (CID 15544179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).