4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole

C11H10BrF2N3 — CID 81448341

IUPAC4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
SMILESCC(Br)c1cn(Cc2cccc(F)c2F)nn1
InChIInChI=1S/C11H10BrF2N3/c1-7(12)10-6-17(16-15-10)5-8-3-2-4-9(13)11(8)14/h2-4,6-7H,5H2,1H3
InChIKeyGOHSUPGCFFSPAL-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.06
Rot. Bonds3

About 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole

4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole (PubChem CID 81448341) has the molecular formula C11H10BrF2N3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
PubChem CID81448341
Molecular FormulaC11H10BrF2N3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
SMILESCC(Br)c1cn(Cc2cccc(F)c2F)nn1
InChIInChI=1S/C11H10BrF2N3/c1-7(12)10-6-17(16-15-10)5-8-3-2-4-9(13)11(8)14/h2-4,6-7H,5H2,1H3
InChIKeyGOHSUPGCFFSPAL-UHFFFAOYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
CID 113453856
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethanol
CID 55066656
4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline
CID 81448335
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
CID 107461349
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 81449355
4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
1-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 81444206

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole (CID 81448341) is 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole is CC(Br)c1cn(Cc2cccc(F)c2F)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole?
The InChIKey is GOHSUPGCFFSPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3/c1-7(12)10-6-17(16-15-10)5-8-3-2-4-9(13)11(8)14/h2-4,6-7H,5H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole?
4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole has a molecular weight of 302.12 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole is sourced from PubChem (CID 81448341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).