5-bromo-5,5-difluoro-2-methylpent-2-enoic acid

C6H7BrF2O2 — CID 87083663

IUPAC5-bromo-5,5-difluoro-2-methylpent-2-enoic acid
SMILESCC(=CCC(F)(F)Br)C(=O)O
InChIInChI=1S/C6H7BrF2O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)
InChIKeyLBJJZHYXWZQWKQ-UHFFFAOYSA-N
MW229.02 g/mol
LogP2.40
Rot. Bonds3

About 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid

5-bromo-5,5-difluoro-2-methylpent-2-enoic acid (PubChem CID 87083663) has the molecular formula C6H7BrF2O2 and a molecular weight of 229.02 g/mol. Its IUPAC name is 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-bromo-5,5-difluoro-2-methylpent-2-enoic acid
PubChem CID87083663
Molecular FormulaC6H7BrF2O2
Molecular Weight229.02 g/mol
Exact Mass227.96
IUPAC Name5-bromo-5,5-difluoro-2-methylpent-2-enoic acid
SMILESCC(=CCC(F)(F)Br)C(=O)O
InChIInChI=1S/C6H7BrF2O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)
InChIKeyLBJJZHYXWZQWKQ-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.02
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid?
The IUPAC name of 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid (CID 87083663) is 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid?
The canonical SMILES for 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid is CC(=CCC(F)(F)Br)C(=O)O.
What is the InChIKey of 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid?
The InChIKey is LBJJZHYXWZQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF2O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11).
What are the key properties of 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid?
5-bromo-5,5-difluoro-2-methylpent-2-enoic acid has a molecular weight of 229.02 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5,5-difluoro-2-methylpent-2-enoic acid is sourced from PubChem (CID 87083663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).