2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine

C10H10BrFN4 — CID 116641612

IUPAC2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(Br)c(F)c2)nn1
InChIInChI=1S/C10H10BrFN4/c11-9-2-1-8(5-10(9)12)16-6-7(3-4-13)14-15-16/h1-2,5-6H,3-4,13H2
InChIKeyYNJVWUHKNZNWET-UHFFFAOYSA-N
MW285.12 g/mol
LogP1.67
Rot. Bonds3

About 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine

2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine (PubChem CID 116641612) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
PubChem CID116641612
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
SMILESNCCc1cn(-c2ccc(Br)c(F)c2)nn1
InChIInChI=1S/C10H10BrFN4/c11-9-2-1-8(5-10(9)12)16-6-7(3-4-13)14-15-16/h1-2,5-6H,3-4,13H2
InChIKeyYNJVWUHKNZNWET-UHFFFAOYSA-N
XLogP1.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-fluorophenyl)-4-(bromomethyl)triazole
CID 65436233
3-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113374472
2-[1-(3,4,5-trifluorophenyl)triazol-4-yl]ethanamine
CID 116641604
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
1-(4-bromo-3-fluorophenyl)triazol-4-amine
CID 79507458
2-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]ethanamine
CID 116641627
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
CID 104781639
2-[1-(3-fluoro-5-methylphenyl)triazol-4-yl]ethanamine
CID 116641620
2-[1-(4-ethyl-3-methylphenyl)triazol-4-yl]ethanamine
CID 114250514
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine (CID 116641612) is 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine is NCCc1cn(-c2ccc(Br)c(F)c2)nn1.
What is the InChIKey of 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine?
The InChIKey is YNJVWUHKNZNWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c11-9-2-1-8(5-10(9)12)16-6-7(3-4-13)14-15-16/h1-2,5-6H,3-4,13H2.
What are the key properties of 2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine?
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine has a molecular weight of 285.12 g/mol, XLogP of 1.67, 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-3-fluorophenyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 116641612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).