6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde

C7H6BrFO — CID 86615104

IUPAC6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1(F)Br
InChIInChI=1S/C7H6BrFO/c8-7(9)4-2-1-3-6(7)5-10/h1-6H
InChIKeyLCLMJMVLZSUTHT-UHFFFAOYSA-N
MW205.03 g/mol
LogP1.99
Rot. Bonds1

About 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde

6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 86615104) has the molecular formula C7H6BrFO and a molecular weight of 205.03 g/mol. Its IUPAC name is 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID86615104
Molecular FormulaC7H6BrFO
Molecular Weight205.03 g/mol
Exact Mass203.96
IUPAC Name6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1(F)Br
InChIInChI=1S/C7H6BrFO/c8-7(9)4-2-1-3-6(7)5-10/h1-6H
InChIKeyLCLMJMVLZSUTHT-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.03
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde (CID 86615104) is 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=CC1(F)Br.
What is the InChIKey of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is LCLMJMVLZSUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO/c8-7(9)4-2-1-3-6(7)5-10/h1-6H.
What are the key properties of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde?
6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 205.03 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-fluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 86615104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).