1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde

C7H6BrFO — CID 86631934

IUPAC1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(Br)C=CC=C(F)C1
InChIInChI=1S/C7H6BrFO/c8-7(5-10)3-1-2-6(9)4-7/h1-3,5H,4H2
InChIKeyNGFNZCVNNNEOTH-UHFFFAOYSA-N
MW205.03 g/mol
LogP2.13
Rot. Bonds1

About 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde

1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 86631934) has the molecular formula C7H6BrFO and a molecular weight of 205.03 g/mol. Its IUPAC name is 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID86631934
Molecular FormulaC7H6BrFO
Molecular Weight205.03 g/mol
Exact Mass203.96
IUPAC Name1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(Br)C=CC=C(F)C1
InChIInChI=1S/C7H6BrFO/c8-7(5-10)3-1-2-6(9)4-7/h1-3,5H,4H2
InChIKeyNGFNZCVNNNEOTH-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde (CID 86631934) is 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1(Br)C=CC=C(F)C1.
What is the InChIKey of 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NGFNZCVNNNEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO/c8-7(5-10)3-1-2-6(9)4-7/h1-3,5H,4H2.
What are the key properties of 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde?
1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 205.03 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 86631934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).