4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C8H7Br2FO2 — CID 175524468

IUPAC4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CBr)C=CC(Br)=CC1F
InChIInChI=1S/C8H7Br2FO2/c9-4-8(7(12)13)2-1-5(10)3-6(8)11/h1-3,6H,4H2,(H,12,13)
InChIKeyPPUYGKQYLTZOOM-UHFFFAOYSA-N
MW313.95 g/mol
LogP2.64
Rot. Bonds2

About 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175524468) has the molecular formula C8H7Br2FO2 and a molecular weight of 313.95 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175524468
Molecular FormulaC8H7Br2FO2
Molecular Weight313.95 g/mol
Exact Mass311.88
IUPAC Name4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(CBr)C=CC(Br)=CC1F
InChIInChI=1S/C8H7Br2FO2/c9-4-8(7(12)13)2-1-5(10)3-6(8)11/h1-3,6H,4H2,(H,12,13)
InChIKeyPPUYGKQYLTZOOM-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.95
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 175524468) is 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(CBr)C=CC(Br)=CC1F.
What is the InChIKey of 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PPUYGKQYLTZOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2FO2/c9-4-8(7(12)13)2-1-5(10)3-6(8)11/h1-3,6H,4H2,(H,12,13).
What are the key properties of 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 313.95 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(bromomethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175524468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).