4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine

C6H6BrClFN — CID 68625376

IUPAC4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)C(F)(Br)C=C1
InChIInChI=1S/C6H6BrClFN/c7-6(9)2-1-4(10)3-5(6)8/h1-3,5H,10H2
InChIKeyZKQVDGMBGOVLFC-UHFFFAOYSA-N
MW226.48 g/mol
LogP2.07
Rot. Bonds

About 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine

4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine (PubChem CID 68625376) has the molecular formula C6H6BrClFN and a molecular weight of 226.48 g/mol. Its IUPAC name is 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
PubChem CID68625376
Molecular FormulaC6H6BrClFN
Molecular Weight226.48 g/mol
Exact Mass224.94
IUPAC Name4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(Cl)C(F)(Br)C=C1
InChIInChI=1S/C6H6BrClFN/c7-6(9)2-1-4(10)3-5(6)8/h1-3,5H,10H2
InChIKeyZKQVDGMBGOVLFC-UHFFFAOYSA-N
XLogP2.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.48
LogP ≤ 52.07
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-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine (CID 68625376) is 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine is NC1=CC(Cl)C(F)(Br)C=C1.
What is the InChIKey of 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
The InChIKey is ZKQVDGMBGOVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClFN/c7-6(9)2-1-4(10)3-5(6)8/h1-3,5H,10H2.
What are the key properties of 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine?
4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine has a molecular weight of 226.48 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-4-fluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 68625376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).