1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine

C8H9BrFN — CID 135190469

IUPAC1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1C=C(Br)C(F)=CC1
InChIInChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h3-4,6,11H,2H2,1H3/b11-5+
InChIKeyBOLAHFKZGWLVAG-VZUCSPMQSA-N
MW218.07 g/mol
LogP3.18
Rot. Bonds1

About 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine

1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine (PubChem CID 135190469) has the molecular formula C8H9BrFN and a molecular weight of 218.07 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine
PubChem CID135190469
Molecular FormulaC8H9BrFN
Molecular Weight218.07 g/mol
Exact Mass216.99
IUPAC Name1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1C=C(Br)C(F)=CC1
InChIInChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h3-4,6,11H,2H2,1H3/b11-5+
InChIKeyBOLAHFKZGWLVAG-VZUCSPMQSA-N
XLogP3.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine?
The IUPAC name of 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine (CID 135190469) is 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine.
What is the SMILES notation for 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine?
The canonical SMILES for 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine is [H]/N=C(\C)C1C=C(Br)C(F)=CC1.
What is the InChIKey of 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine?
The InChIKey is BOLAHFKZGWLVAG-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h3-4,6,11H,2H2,1H3/b11-5+.
What are the key properties of 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine?
1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine has a molecular weight of 218.07 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorocyclohexa-2,4-dien-1-yl)ethanimine is sourced from PubChem (CID 135190469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).