(4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine

C9H12FN3 — CID 156888210

IUPAC(4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine
SMILESC=NN(C)/C=C1/C=CC(N)=C(F)C1
InChIInChI=1S/C9H12FN3/c1-12-13(2)6-7-3-4-9(11)8(10)5-7/h3-4,6H,1,5,11H2,2H3/b7-6-
InChIKeyULVYNGVUZAJQAO-SREVYHEPSA-N
MW181.21 g/mol
LogP1.52
Rot. Bonds2

About (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine

(4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine (PubChem CID 156888210) has the molecular formula C9H12FN3 and a molecular weight of 181.21 g/mol. Its IUPAC name is (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine
PubChem CID156888210
Molecular FormulaC9H12FN3
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name(4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine
SMILESC=NN(C)/C=C1/C=CC(N)=C(F)C1
InChIInChI=1S/C9H12FN3/c1-12-13(2)6-7-3-4-9(11)8(10)5-7/h3-4,6H,1,5,11H2,2H3/b7-6-
InChIKeyULVYNGVUZAJQAO-SREVYHEPSA-N
XLogP1.52
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-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 (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine?
The IUPAC name of (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine (CID 156888210) is (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine is C=NN(C)/C=C1/C=CC(N)=C(F)C1.
What is the InChIKey of (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine?
The InChIKey is ULVYNGVUZAJQAO-SREVYHEPSA-N. The full InChI is InChI=1S/C9H12FN3/c1-12-13(2)6-7-3-4-9(11)8(10)5-7/h3-4,6H,1,5,11H2,2H3/b7-6-.
What are the key properties of (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine?
(4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine has a molecular weight of 181.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-fluoro-4-[[methyl-(methylideneamino)amino]methylidene]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 156888210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).