4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine

C13H16BrFN4 — CID 104539082

IUPAC4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2cc(F)ccc2Br)nn1
InChIInChI=1S/C13H16BrFN4/c14-13-5-4-11(15)7-10(13)8-19-9-12(17-18-19)3-1-2-6-16/h4-5,7,9H,1-3,6,8,16H2
InChIKeyGEYUOTHVCACXRW-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.51
Rot. Bonds6

About 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine

4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539082) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539082
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2cc(F)ccc2Br)nn1
InChIInChI=1S/C13H16BrFN4/c14-13-5-4-11(15)7-10(13)8-19-9-12(17-18-19)3-1-2-6-16/h4-5,7,9H,1-3,6,8,16H2
InChIKeyGEYUOTHVCACXRW-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538896
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539145
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine (CID 104539082) is 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine is NCCCCc1cn(Cc2cc(F)ccc2Br)nn1.
What is the InChIKey of 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is GEYUOTHVCACXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c14-13-5-4-11(15)7-10(13)8-19-9-12(17-18-19)3-1-2-6-16/h4-5,7,9H,1-3,6,8,16H2.
What are the key properties of 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 327.20 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).