N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C13H16F2N4O2 — CID 64546541

IUPACN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CNCCc2ncn[nH]2)c1OC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-20-10-4-2-3-9(12(10)21-13(14)15)7-16-6-5-11-17-8-18-19-11/h2-4,8,13,16H,5-7H2,1H3,(H,17,18,19)
InChIKeyBCLJFKZAZROHDP-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.75
Rot. Bonds8

About N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64546541) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64546541
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CNCCc2ncn[nH]2)c1OC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-20-10-4-2-3-9(12(10)21-13(14)15)7-16-6-5-11-17-8-18-19-11/h2-4,8,13,16H,5-7H2,1H3,(H,17,18,19)
InChIKeyBCLJFKZAZROHDP-UHFFFAOYSA-N
XLogP1.75
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
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)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64546541) is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is COc1cccc(CNCCc2ncn[nH]2)c1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is BCLJFKZAZROHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-20-10-4-2-3-9(12(10)21-13(14)15)7-16-6-5-11-17-8-18-19-11/h2-4,8,13,16H,5-7H2,1H3,(H,17,18,19).
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 298.29 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64546541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).