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

C13H16F2N4O2 — CID 103952905

IUPACN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CNC(C)c2ncn[nH]2)c1OC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-8(12-17-7-18-19-12)16-6-9-4-3-5-10(20-2)11(9)21-13(14)15/h3-5,7-8,13,16H,6H2,1-2H3,(H,17,18,19)
InChIKeySSRGMOVWUPEJHO-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.27
Rot. Bonds7

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

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103952905) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103952905
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CNC(C)c2ncn[nH]2)c1OC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-8(12-17-7-18-19-12)16-6-9-4-3-5-10(20-2)11(9)21-13(14)15/h3-5,7-8,13,16H,6H2,1-2H3,(H,17,18,19)
InChIKeySSRGMOVWUPEJHO-UHFFFAOYSA-N
XLogP2.27
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethylpentan-2-amine
CID 63842094
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N-methylpropanamide
CID 61464281
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282290
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methoxypropan-1-ol
CID 106187407
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914
1-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43406346
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
4-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylbutan-1-ol
CID 66089640
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604448

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103952905) is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is COc1cccc(CNC(C)c2ncn[nH]2)c1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is SSRGMOVWUPEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-8(12-17-7-18-19-12)16-6-9-4-3-5-10(20-2)11(9)21-13(14)15/h3-5,7-8,13,16H,6H2,1-2H3,(H,17,18,19).
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 298.29 g/mol, XLogP of 2.27, 7 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]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).