4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole

C7H9BrF3N3 — CID 115518156

IUPAC4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole
SMILESFC(F)(F)CCCn1cc(CBr)nn1
InChIInChI=1S/C7H9BrF3N3/c8-4-6-5-14(13-12-6)3-1-2-7(9,10)11/h5H,1-4H2
InChIKeyNXNBIFCKKWXHAA-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.52
Rot. Bonds4

About 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole

4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole (PubChem CID 115518156) has the molecular formula C7H9BrF3N3 and a molecular weight of 272.07 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole
PubChem CID115518156
Molecular FormulaC7H9BrF3N3
Molecular Weight272.07 g/mol
Exact Mass270.99
IUPAC Name4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole
SMILESFC(F)(F)CCCn1cc(CBr)nn1
InChIInChI=1S/C7H9BrF3N3/c8-4-6-5-14(13-12-6)3-1-2-7(9,10)11/h5H,1-4H2
InChIKeyNXNBIFCKKWXHAA-UHFFFAOYSA-N
XLogP2.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.52
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

N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
2-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanamine
CID 116642242
4-(bromomethyl)-1-ethyltriazole
CID 62400485
4-(2-bromoethyl)-1-(3-fluoropropyl)triazole
CID 81113923
2-methyl-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66191690
4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
CID 62400113
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 82792791
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 62401793
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964
1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole (CID 115518156) is 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole is FC(F)(F)CCCn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole?
The InChIKey is NXNBIFCKKWXHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3/c8-4-6-5-14(13-12-6)3-1-2-7(9,10)11/h5H,1-4H2.
What are the key properties of 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole?
4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole has a molecular weight of 272.07 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole is sourced from PubChem (CID 115518156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).