2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine

C11H10BrF3N4 — CID 116641585

IUPAC2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C11H10BrF3N4/c12-7-1-2-10(9(5-7)11(13,14)15)19-6-8(3-4-16)17-18-19/h1-2,5-6H,3-4,16H2
InChIKeyUWXOVCNLCBZMRX-UHFFFAOYSA-N
MW335.13 g/mol
LogP2.55
Rot. Bonds3

About 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine

2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine (PubChem CID 116641585) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
PubChem CID116641585
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C11H10BrF3N4/c12-7-1-2-10(9(5-7)11(13,14)15)19-6-8(3-4-16)17-18-19/h1-2,5-6H,3-4,16H2
InChIKeyUWXOVCNLCBZMRX-UHFFFAOYSA-N
XLogP2.55
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
CID 63998524
4-(chloromethyl)-1-[4-chloro-2-(trifluoromethyl)phenyl]triazole
CID 62401547
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
CID 107607856
2-[2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 62929662
2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine
CID 116785445
3-[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 106220554
N-methyl-2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine
CID 117167496
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
3-[1-(4-bromo-2-chlorophenyl)triazol-4-yl]propan-1-ol
CID 113374469
2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
CID 116641604

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine (CID 116641585) is 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine is NCCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1.
What is the InChIKey of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine?
The InChIKey is UWXOVCNLCBZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c12-7-1-2-10(9(5-7)11(13,14)15)19-6-8(3-4-16)17-18-19/h1-2,5-6H,3-4,16H2.
What are the key properties of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine?
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine has a molecular weight of 335.13 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 116641585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).