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

C11H10BrF2N3 — CID 82930440

IUPAC4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
SMILESFc1ccc(Cn2cc(CCBr)nn2)cc1F
InChIInChI=1S/C11H10BrF2N3/c12-4-3-9-7-17(16-15-9)6-8-1-2-10(13)11(14)5-8/h1-2,5,7H,3-4,6H2
InChIKeyNNZWDSGLCNQMGH-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.54
Rot. Bonds4

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

4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole (PubChem CID 82930440) has the molecular formula C11H10BrF2N3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
PubChem CID82930440
Molecular FormulaC11H10BrF2N3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
SMILESFc1ccc(Cn2cc(CCBr)nn2)cc1F
InChIInChI=1S/C11H10BrF2N3/c12-4-3-9-7-17(16-15-9)6-8-1-2-10(13)11(14)5-8/h1-2,5,7H,3-4,6H2
InChIKeyNNZWDSGLCNQMGH-UHFFFAOYSA-N
XLogP2.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.54
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-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 113374613
1-benzyl-4-[2-(3,4-difluorophenyl)ethyl]triazole
CID 112719016
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-chloroimidazo[1,2-a]pyridine
CID 62393880
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole (CID 82930440) is 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole is Fc1ccc(Cn2cc(CCBr)nn2)cc1F.
What is the InChIKey of 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole?
The InChIKey is NNZWDSGLCNQMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3/c12-4-3-9-7-17(16-15-9)6-8-1-2-10(13)11(14)5-8/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole has a molecular weight of 302.12 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole is sourced from PubChem (CID 82930440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).