5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine

C7H8BrClFN — CID 170267109

IUPAC5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
SMILESCC1C(N)=CC(F)=C(Cl)C1Br
InChIInChI=1S/C7H8BrClFN/c1-3-5(11)2-4(10)7(9)6(3)8/h2-3,6H,11H2,1H3
InChIKeyWXUGBCZWUFLILH-UHFFFAOYSA-N
MW240.50 g/mol
LogP2.66
Rot. Bonds

About 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine

5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine (PubChem CID 170267109) has the molecular formula C7H8BrClFN and a molecular weight of 240.50 g/mol. Its IUPAC name is 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
PubChem CID170267109
Molecular FormulaC7H8BrClFN
Molecular Weight240.50 g/mol
Exact Mass238.95
IUPAC Name5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
SMILESCC1C(N)=CC(F)=C(Cl)C1Br
InChIInChI=1S/C7H8BrClFN/c1-3-5(11)2-4(10)7(9)6(3)8/h2-3,6H,11H2,1H3
InChIKeyWXUGBCZWUFLILH-UHFFFAOYSA-N
XLogP2.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.50
LogP ≤ 52.66
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 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine (CID 170267109) is 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine is CC1C(N)=CC(F)=C(Cl)C1Br.
What is the InChIKey of 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is WXUGBCZWUFLILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClFN/c1-3-5(11)2-4(10)7(9)6(3)8/h2-3,6H,11H2,1H3.
What are the key properties of 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine?
5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 240.50 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 170267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).