N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

C13H16ClFN4O — CID 114862141

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(Cl)cc2F)nn1
InChIInChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-12-9-19(18-17-12)8-10-2-3-11(14)6-13(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyPITIEBWFRKSVJF-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.85
Rot. Bonds7

About N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 114862141) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID114862141
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(Cl)cc2F)nn1
InChIInChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-12-9-19(18-17-12)8-10-2-3-11(14)6-13(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyPITIEBWFRKSVJF-UHFFFAOYSA-N
XLogP1.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine 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 N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (CID 114862141) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2ccc(Cl)cc2F)nn1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is PITIEBWFRKSVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-20-5-4-16-7-12-9-19(18-17-12)8-10-2-3-11(14)6-13(10)15/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 298.75 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114862141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).