1-bromo-2-fluorocyclohexa-2,4-dien-1-amine

C6H7BrFN — CID 154436723

IUPAC1-bromo-2-fluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)CC=CC=C1F
InChIInChI=1S/C6H7BrFN/c7-6(9)4-2-1-3-5(6)8/h1-3H,4,9H2
InChIKeySSTBBDQVQSJATR-UHFFFAOYSA-N
MW192.03 g/mol
LogP1.85
Rot. Bonds

About 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine

1-bromo-2-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 154436723) has the molecular formula C6H7BrFN and a molecular weight of 192.03 g/mol. Its IUPAC name is 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-bromo-2-fluorocyclohexa-2,4-dien-1-amine
PubChem CID154436723
Molecular FormulaC6H7BrFN
Molecular Weight192.03 g/mol
Exact Mass190.97
IUPAC Name1-bromo-2-fluorocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)CC=CC=C1F
InChIInChI=1S/C6H7BrFN/c7-6(9)4-2-1-3-5(6)8/h1-3H,4,9H2
InChIKeySSTBBDQVQSJATR-UHFFFAOYSA-N
XLogP1.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.03
LogP ≤ 51.85
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-2-fluorocyclohexa-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

Related Compounds

m-Dibromanilin
CID 118978082
p-Dibromanilin
CID 129641340
o-Dibromoaniline
CID 129647189
1-Bromo-5-chloro-3-fluorocyclohexa-2,4-dien-1-amine
CID 22349207
1-Bromo-2,6-difluorocyclohexa-2,4-dien-1-amine
CID 67117845
6-Bromo-6-fluorocyclohexa-2,4-dien-1-amine
CID 67156955
6-Bromo-2,6-difluorocyclohexa-2,4-dien-1-amine
CID 68731537
6-Bromo-4,6-difluorocyclohexa-2,4-dien-1-amine
CID 69368662
5-Bromo-3-fluorocyclohexa-2,4-dien-1-amine
CID 90451178
4-Bromo-4-fluorocyclohexa-1,5-dien-1-amine
CID 140501917
4-Bromo-1-fluorocyclohexa-2,4-dien-1-amine
CID 141159203
4-Bromo-2,4-difluorocyclohexa-1,5-dien-1-amine
CID 141478607

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine (CID 154436723) is 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine is NC1(Br)CC=CC=C1F.
What is the InChIKey of 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is SSTBBDQVQSJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrFN/c7-6(9)4-2-1-3-5(6)8/h1-3H,4,9H2.
What are the key properties of 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine?
1-bromo-2-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 192.03 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 154436723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).