6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine

C8H9BrFN — CID 142849105

IUPAC6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=CCC(F)=C(N)C=C1Br
InChIInChI=1S/C8H9BrFN/c1-5-2-3-7(10)8(11)4-6(5)9/h2,4H,3,11H2,1H3
InChIKeySXOPKDDZJHJJHV-UHFFFAOYSA-N
MW218.07 g/mol
LogP2.76
Rot. Bonds

About 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine

6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142849105) has the molecular formula C8H9BrFN and a molecular weight of 218.07 g/mol. Its IUPAC name is 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID142849105
Molecular FormulaC8H9BrFN
Molecular Weight218.07 g/mol
Exact Mass216.99
IUPAC Name6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=CCC(F)=C(N)C=C1Br
InChIInChI=1S/C8H9BrFN/c1-5-2-3-7(10)8(11)4-6(5)9/h2,4H,3,11H2,1H3
InChIKeySXOPKDDZJHJJHV-UHFFFAOYSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine (CID 142849105) is 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine is CC1=CCC(F)=C(N)C=C1Br.
What is the InChIKey of 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is SXOPKDDZJHJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN/c1-5-2-3-7(10)8(11)4-6(5)9/h2,4H,3,11H2,1H3.
What are the key properties of 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine?
6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 218.07 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-5-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142849105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).