1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine

C6H6BrF2N — CID 168864371

IUPAC1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=CC(F)=C(F)C1
InChIInChI=1S/C6H6BrF2N/c7-6(10)2-1-4(8)5(9)3-6/h1-2H,3,10H2
InChIKeyIFGJHKTVJKIGGF-UHFFFAOYSA-N
MW210.02 g/mol
LogP2.15
Rot. Bonds

About 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine

1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine (PubChem CID 168864371) has the molecular formula C6H6BrF2N and a molecular weight of 210.02 g/mol. Its IUPAC name is 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine
PubChem CID168864371
Molecular FormulaC6H6BrF2N
Molecular Weight210.02 g/mol
Exact Mass208.97
IUPAC Name1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=CC(F)=C(F)C1
InChIInChI=1S/C6H6BrF2N/c7-6(10)2-1-4(8)5(9)3-6/h1-2H,3,10H2
InChIKeyIFGJHKTVJKIGGF-UHFFFAOYSA-N
XLogP2.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-bromo-4,5-difluorocyclohexa-2,4-dien-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 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine (CID 168864371) is 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine is NC1(Br)C=CC(F)=C(F)C1.
What is the InChIKey of 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine?
The InChIKey is IFGJHKTVJKIGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2N/c7-6(10)2-1-4(8)5(9)3-6/h1-2H,3,10H2.
What are the key properties of 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine?
1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine has a molecular weight of 210.02 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 168864371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).