N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C13H16F2N4O — CID 63329247

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1ccccc1OC(F)F
InChIInChI=1S/C13H16F2N4O/c1-19-9-17-18-12(19)6-7-16-8-10-4-2-3-5-11(10)20-13(14)15/h2-5,9,13,16H,6-8H2,1H3
InChIKeyMYMXTNMOJCSNLQ-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.75
Rot. Bonds7

About N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63329247) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63329247
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1ccccc1OC(F)F
InChIInChI=1S/C13H16F2N4O/c1-19-9-17-18-12(19)6-7-16-8-10-4-2-3-5-11(10)20-13(14)15/h2-5,9,13,16H,6-8H2,1H3
InChIKeyMYMXTNMOJCSNLQ-UHFFFAOYSA-N
XLogP1.75
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63329247) is N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1ccccc1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MYMXTNMOJCSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-19-9-17-18-12(19)6-7-16-8-10-4-2-3-5-11(10)20-13(14)15/h2-5,9,13,16H,6-8H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 282.29 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63329247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).