[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine

C11H12BrFN4O — CID 81325927

IUPAC[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCOc2cc(F)cc(Br)c2)nn1
InChIInChI=1S/C11H12BrFN4O/c12-8-3-9(13)5-11(4-8)18-2-1-17-7-10(6-14)15-16-17/h3-5,7H,1-2,6,14H2
InChIKeyQHDGFEUHBCKFFT-UHFFFAOYSA-N
MW315.15 g/mol
LogP1.72
Rot. Bonds5

About [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine

[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 81325927) has the molecular formula C11H12BrFN4O and a molecular weight of 315.15 g/mol. Its IUPAC name is [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine
PubChem CID81325927
Molecular FormulaC11H12BrFN4O
Molecular Weight315.15 g/mol
Exact Mass314.02
IUPAC Name[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCOc2cc(F)cc(Br)c2)nn1
InChIInChI=1S/C11H12BrFN4O/c12-8-3-9(13)5-11(4-8)18-2-1-17-7-10(6-14)15-16-17/h3-5,7H,1-2,6,14H2
InChIKeyQHDGFEUHBCKFFT-UHFFFAOYSA-N
XLogP1.72
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrazole
CID 80964955
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 62401793
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 104539190
[1-(2-fluoroethyl)triazol-4-yl]methanamine
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[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620
[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 107661287
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidine-2,5-dione
CID 99824963
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-amine
CID 120966058
2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
CID 114778611
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120966074

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine (CID 81325927) is [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine is NCc1cn(CCOc2cc(F)cc(Br)c2)nn1.
What is the InChIKey of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is QHDGFEUHBCKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4O/c12-8-3-9(13)5-11(4-8)18-2-1-17-7-10(6-14)15-16-17/h3-5,7H,1-2,6,14H2.
What are the key properties of [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine?
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 315.15 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-bromo-5-fluorophenoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 81325927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).