(E)-4,4-difluorobut-2-enoic acid

C4H4F2O2 — CID 46941888

IUPAC(E)-4,4-difluorobut-2-enoic acid
SMILESO=C(O)/C=C/C(F)F
InChIInChI=1S/C4H4F2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8)/b2-1+
InChIKeyIAXOWEBVJCVNQS-OWOJBTEDSA-N
MW122.07 g/mol
LogP0.89
Rot. Bonds2

About (E)-4,4-difluorobut-2-enoic acid

(E)-4,4-difluorobut-2-enoic acid (PubChem CID 46941888) has the molecular formula C4H4F2O2 and a molecular weight of 122.07 g/mol. Its IUPAC name is (E)-4,4-difluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-difluorobut-2-enoic acid
PubChem CID46941888
Molecular FormulaC4H4F2O2
Molecular Weight122.07 g/mol
Exact Mass122.02
IUPAC Name(E)-4,4-difluorobut-2-enoic acid
SMILESO=C(O)/C=C/C(F)F
InChIInChI=1S/C4H4F2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8)/b2-1+
InChIKeyIAXOWEBVJCVNQS-OWOJBTEDSA-N
XLogP0.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.07
LogP ≤ 50.89
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 (E)-4,4-difluorobut-2-enoic acid?
The IUPAC name of (E)-4,4-difluorobut-2-enoic acid (CID 46941888) is (E)-4,4-difluorobut-2-enoic acid.
What is the SMILES notation for (E)-4,4-difluorobut-2-enoic acid?
The canonical SMILES for (E)-4,4-difluorobut-2-enoic acid is O=C(O)/C=C/C(F)F.
What is the InChIKey of (E)-4,4-difluorobut-2-enoic acid?
The InChIKey is IAXOWEBVJCVNQS-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4F2O2/c5-3(6)1-2-4(7)8/h1-3H,(H,7,8)/b2-1+.
What are the key properties of (E)-4,4-difluorobut-2-enoic acid?
(E)-4,4-difluorobut-2-enoic acid has a molecular weight of 122.07 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluorobut-2-enoic acid is sourced from PubChem (CID 46941888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).