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

C13H16F2N4O2 — CID 103884483

IUPAC1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCOc1cccc(CNCc2ncn(C)n2)c1OC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-19-8-17-11(18-19)7-16-6-9-4-3-5-10(20-2)12(9)21-13(14)15/h3-5,8,13,16H,6-7H2,1-2H3
InChIKeyFTHFOGBXOBLJOP-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.71
Rot. Bonds7

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

1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 103884483) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID103884483
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCOc1cccc(CNCc2ncn(C)n2)c1OC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-19-8-17-11(18-19)7-16-6-9-4-3-5-10(20-2)12(9)21-13(14)15/h3-5,8,13,16H,6-7H2,1-2H3
InChIKeyFTHFOGBXOBLJOP-UHFFFAOYSA-N
XLogP1.71
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 103884483) is 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is COc1cccc(CNCc2ncn(C)n2)c1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is FTHFOGBXOBLJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-19-8-17-11(18-19)7-16-6-9-4-3-5-10(20-2)12(9)21-13(14)15/h3-5,8,13,16H,6-7H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 298.29 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 103884483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).