4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid

C8H8BrFO4 — CID 19019914

IUPAC4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)CC(Br)C(F)C1
InChIInChI=1S/C8H8BrFO4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h5-6H,1-2H2,(H,11,12)(H,13,14)
InChIKeyNRTHIRVRIHCKEB-UHFFFAOYSA-N
MW267.05 g/mol
LogP1.35
Rot. Bonds2

About 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid

4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid (PubChem CID 19019914) has the molecular formula C8H8BrFO4 and a molecular weight of 267.05 g/mol. Its IUPAC name is 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid
PubChem CID19019914
Molecular FormulaC8H8BrFO4
Molecular Weight267.05 g/mol
Exact Mass265.96
IUPAC Name4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)CC(Br)C(F)C1
InChIInChI=1S/C8H8BrFO4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h5-6H,1-2H2,(H,11,12)(H,13,14)
InChIKeyNRTHIRVRIHCKEB-UHFFFAOYSA-N
XLogP1.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid (CID 19019914) is 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid is O=C(O)C1=C(C(=O)O)CC(Br)C(F)C1.
What is the InChIKey of 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid?
The InChIKey is NRTHIRVRIHCKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h5-6H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid?
4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid has a molecular weight of 267.05 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluorocyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 19019914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).