2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid

C5H3F5O2 — CID 87881915

IUPAC2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid
SMILESO=C(O)C(=C(F)F)C(F)(F)CF
InChIInChI=1S/C5H3F5O2/c6-1-5(9,10)2(3(7)8)4(11)12/h1H2,(H,11,12)
InChIKeyWCKZQTLOAPPFOO-UHFFFAOYSA-N
MW190.07 g/mol
LogP1.83
Rot. Bonds3

About 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid

2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid (PubChem CID 87881915) has the molecular formula C5H3F5O2 and a molecular weight of 190.07 g/mol. Its IUPAC name is 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid
PubChem CID87881915
Molecular FormulaC5H3F5O2
Molecular Weight190.07 g/mol
Exact Mass190.01
IUPAC Name2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid
SMILESO=C(O)C(=C(F)F)C(F)(F)CF
InChIInChI=1S/C5H3F5O2/c6-1-5(9,10)2(3(7)8)4(11)12/h1H2,(H,11,12)
InChIKeyWCKZQTLOAPPFOO-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 51.83
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 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid?
The IUPAC name of 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid (CID 87881915) is 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid?
The canonical SMILES for 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid is O=C(O)C(=C(F)F)C(F)(F)CF.
What is the InChIKey of 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid?
The InChIKey is WCKZQTLOAPPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O2/c6-1-5(9,10)2(3(7)8)4(11)12/h1H2,(H,11,12).
What are the key properties of 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid?
2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid has a molecular weight of 190.07 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)-3,3,4-trifluorobutanoic acid is sourced from PubChem (CID 87881915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).