5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole

C5H4BrF4N3 — CID 139016621

IUPAC5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole
SMILESCn1nncc1C(F)(F)C(F)(F)Br
InChIInChI=1S/C5H4BrF4N3/c1-13-3(2-11-12-13)4(7,8)5(6,9)10/h2H,1H3
InChIKeyXLNHOOPOCNXPPF-UHFFFAOYSA-N
MW262.00 g/mol
LogP1.89
Rot. Bonds2

About 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole

5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole (PubChem CID 139016621) has the molecular formula C5H4BrF4N3 and a molecular weight of 262.00 g/mol. Its IUPAC name is 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole.

Molecular Properties

Compound Name5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole
PubChem CID139016621
Molecular FormulaC5H4BrF4N3
Molecular Weight262.00 g/mol
Exact Mass260.95
IUPAC Name5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole
SMILESCn1nncc1C(F)(F)C(F)(F)Br
InChIInChI=1S/C5H4BrF4N3/c1-13-3(2-11-12-13)4(7,8)5(6,9)10/h2H,1H3
InChIKeyXLNHOOPOCNXPPF-UHFFFAOYSA-N
XLogP1.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.00
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-1-methyl-1H-1,2,3-triazole
CID 62395848
5-(2-bromoethyl)-1-methyl-1H-1,2,3-triazole hydrobromide
CID 165657193
5-Ethyl-1-(2,2,2-trifluoroethyl)triazole
CID 68256735
4-Ethyl-1-(2,2,2-trifluoroethyl)triazole
CID 124189067
5-Tert-butyl-1-(difluoromethyl)triazole
CID 132241658
4-(1,1-Difluoroethyl)-1-methyltriazole
CID 145132687
5-(1-Fluoroethyl)-1-methyltriazole
CID 166808032
4-Ethyl-1-(trifluoromethyl)triazole
CID 166842453
5-Ethyl-1-(2-fluoroethyl)triazole
CID 167246003
1-(Difluoromethyl)-5-propan-2-yltriazole
CID 167395506
5-(1,1-Difluoroethyl)-1-propan-2-yltriazole
CID 169620678
5-(1-Fluoroethyl)-1-propan-2-yltriazole
CID 169620682

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole?
The IUPAC name of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole (CID 139016621) is 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole.
What is the SMILES notation for 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole?
The canonical SMILES for 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole is Cn1nncc1C(F)(F)C(F)(F)Br.
What is the InChIKey of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole?
The InChIKey is XLNHOOPOCNXPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF4N3/c1-13-3(2-11-12-13)4(7,8)5(6,9)10/h2H,1H3.
What are the key properties of 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole?
5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole has a molecular weight of 262.00 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-1,1,2,2-tetrafluoroethyl)-1-methyltriazole is sourced from PubChem (CID 139016621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).