5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine

C10H9F3N4O — CID 117214169

IUPAC5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)6-2-1-3-7(4-6)18-5-8-9(14)16-17-15-8/h1-4H,5H2,(H3,14,15,16,17)
InChIKeyROUJFAZNDPBIJI-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.98
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine

5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine (PubChem CID 117214169) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine
PubChem CID117214169
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N4O/c11-10(12,13)6-2-1-3-7(4-6)18-5-8-9(14)16-17-15-8/h1-4H,5H2,(H3,14,15,16,17)
InChIKeyROUJFAZNDPBIJI-UHFFFAOYSA-N
XLogP1.98
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-imidazol-2-amine
CID 117191481
3-chloro-5-(trifluoromethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]pyridine
CID 2780427
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]methanamine
CID 106907819
4-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-5-amine
CID 117216211
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]aniline
CID 64768298
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
1-ethyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-5-amine
CID 117216049
2,4-dichloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine
CID 116519388
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine?
The IUPAC name of 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine (CID 117214169) is 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine is Nc1n[nH]nc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine?
The InChIKey is ROUJFAZNDPBIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c11-10(12,13)6-2-1-3-7(4-6)18-5-8-9(14)16-17-15-8/h1-4H,5H2,(H3,14,15,16,17).
What are the key properties of 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine?
5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine has a molecular weight of 258.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenoxy]methyl]-2H-triazol-4-amine is sourced from PubChem (CID 117214169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).