[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine

C10H8BrF3N4 — CID 64854378

IUPAC[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C10H8BrF3N4/c11-9-2-1-7(3-8(9)10(12,13)14)18-5-6(4-15)16-17-18/h1-3,5H,4,15H2
InChIKeyFEYVKKNZCYEEGI-UHFFFAOYSA-N
MW321.10 g/mol
LogP2.51
Rot. Bonds2

About [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine

[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine (PubChem CID 64854378) has the molecular formula C10H8BrF3N4 and a molecular weight of 321.10 g/mol. Its IUPAC name is [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
PubChem CID64854378
Molecular FormulaC10H8BrF3N4
Molecular Weight321.10 g/mol
Exact Mass319.99
IUPAC Name[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C10H8BrF3N4/c11-9-2-1-7(3-8(9)10(12,13)14)18-5-6(4-15)16-17-18/h1-3,5H,4,15H2
InChIKeyFEYVKKNZCYEEGI-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine (CID 64854378) is [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine is NCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
The InChIKey is FEYVKKNZCYEEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N4/c11-9-2-1-7(3-8(9)10(12,13)14)18-5-6(4-15)16-17-18/h1-3,5H,4,15H2.
What are the key properties of [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine?
[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine has a molecular weight of 321.10 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 64854378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).