5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine

C13H14FN3 — CID 131735641

IUPAC5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(N)C/C(=N/Cc2ccc(F)cc2)C=C1
InChIInChI=1S/C13H14FN3/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(15)13(16)7-11/h1-6H,7-8,15-16H2/b17-11+
InChIKeySNJQFHJTZMDXLM-GZTJUZNOSA-N
MW231.27 g/mol
LogP1.86
Rot. Bonds2

About 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine

5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine (PubChem CID 131735641) has the molecular formula C13H14FN3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine
PubChem CID131735641
Molecular FormulaC13H14FN3
Molecular Weight231.27 g/mol
Exact Mass231.12
IUPAC Name5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(N)C/C(=N/Cc2ccc(F)cc2)C=C1
InChIInChI=1S/C13H14FN3/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(15)13(16)7-11/h1-6H,7-8,15-16H2/b17-11+
InChIKeySNJQFHJTZMDXLM-GZTJUZNOSA-N
XLogP1.86
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine 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

1-(3-Fluoro-benzyl)-1H-pyridin-4-ylideneamine
CID 16682222
(E)-N'-benzyl-3-(4-fluorophenyl)prop-2-enimidamide
CID 9921317
(E)-N'-benzyl-3-(3,4-difluorophenyl)prop-2-enimidamide
CID 9943403
1-(4-Fluoro-benzyl)-1H-pyridin-4-ylideneamine
CID 16682137
N'-benzyl-2-fluoroethanimidamide;hydrochloride
CID 54758327
5-Phenyl-2-(trifluoromethyl)-3,4-dihydropyridin-4-amine
CID 155555529
N'-[(4-fluorophenyl)methyl]ethanimidamide;hydrobromide
CID 156021996
N-benzyl-1-(4-fluorophenyl)ethanimine
CID 86149422
N-benzyl-1-(4-fluorophenyl)-4-isocyanobutan-1-imine
CID 135072245
N-benzyl-2-fluorocyclohexan-1-imine
CID 135086496
(2S)-3-(4-fluorophenyl)-2-phenyl-2H-azirine
CID 138980096
(2S)-2-(4-fluorophenyl)-3-phenyl-2H-azirine
CID 138980263

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine (CID 131735641) is 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine is NC1=C(N)C/C(=N/Cc2ccc(F)cc2)C=C1.
What is the InChIKey of 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine?
The InChIKey is SNJQFHJTZMDXLM-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H14FN3/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(15)13(16)7-11/h1-6H,7-8,15-16H2/b17-11+.
What are the key properties of 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine?
5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine has a molecular weight of 231.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylimino]cyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 131735641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).