[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine

C10H10BrFN4 — CID 62054975

IUPAC[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2ccc(Br)cc2F)nn1
InChIInChI=1S/C10H10BrFN4/c11-8-2-1-7(10(12)3-8)5-16-6-9(4-13)14-15-16/h1-3,6H,4-5,13H2
InChIKeyUSLKJIBOUQTAOW-UHFFFAOYSA-N
MW285.12 g/mol
LogP1.69
Rot. Bonds3

About [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine

[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine (PubChem CID 62054975) has the molecular formula C10H10BrFN4 and a molecular weight of 285.12 g/mol. Its IUPAC name is [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine
PubChem CID62054975
Molecular FormulaC10H10BrFN4
Molecular Weight285.12 g/mol
Exact Mass284.01
IUPAC Name[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2ccc(Br)cc2F)nn1
InChIInChI=1S/C10H10BrFN4/c11-8-2-1-7(10(12)3-8)5-16-6-9(4-13)14-15-16/h1-3,6H,4-5,13H2
InChIKeyUSLKJIBOUQTAOW-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine (CID 62054975) is [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine is NCc1cn(Cc2ccc(Br)cc2F)nn1.
What is the InChIKey of [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is USLKJIBOUQTAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4/c11-8-2-1-7(10(12)3-8)5-16-6-9(4-13)14-15-16/h1-3,6H,4-5,13H2.
What are the key properties of [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine?
[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 285.12 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62054975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).