(6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine

C9H13BrFN3 — CID 163628075

IUPAC(6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine
SMILESC/C(=C1\C(F)=CC(Br)=CC1N)N(C)N
InChIInChI=1S/C9H13BrFN3/c1-5(14(2)13)9-7(11)3-6(10)4-8(9)12/h3-4,8H,12-13H2,1-2H3/b9-5-
InChIKeyHTRYJFAUTDGUKV-UITAMQMPSA-N
MW262.13 g/mol
LogP1.54
Rot. Bonds1

About (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine

(6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 163628075) has the molecular formula C9H13BrFN3 and a molecular weight of 262.13 g/mol. Its IUPAC name is (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine
PubChem CID163628075
Molecular FormulaC9H13BrFN3
Molecular Weight262.13 g/mol
Exact Mass261.03
IUPAC Name(6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine
SMILESC/C(=C1\C(F)=CC(Br)=CC1N)N(C)N
InChIInChI=1S/C9H13BrFN3/c1-5(14(2)13)9-7(11)3-6(10)4-8(9)12/h3-4,8H,12-13H2,1-2H3/b9-5-
InChIKeyHTRYJFAUTDGUKV-UITAMQMPSA-N
XLogP1.54
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-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

3-bromo-N,5-dimethyl-2-methylidenepyridin-1-amine
CID 158154542

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine (CID 163628075) is (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine is C/C(=C1\C(F)=CC(Br)=CC1N)N(C)N.
What is the InChIKey of (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is HTRYJFAUTDGUKV-UITAMQMPSA-N. The full InChI is InChI=1S/C9H13BrFN3/c1-5(14(2)13)9-7(11)3-6(10)4-8(9)12/h3-4,8H,12-13H2,1-2H3/b9-5-.
What are the key properties of (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine?
(6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 262.13 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[1-[amino(methyl)amino]ethylidene]-3-bromo-5-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).