5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole

C7H10BrF2N3O — CID 165459851

IUPAC5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole
SMILESCOCC(Br)c1cnnn1CC(F)F
InChIInChI=1S/C7H10BrF2N3O/c1-14-4-5(8)6-2-11-12-13(6)3-7(9)10/h2,5,7H,3-4H2,1H3
InChIKeyQTNWYZWPHWRRLU-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.63
Rot. Bonds5

About 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole

5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole (PubChem CID 165459851) has the molecular formula C7H10BrF2N3O and a molecular weight of 270.08 g/mol. Its IUPAC name is 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole.

Molecular Properties

Compound Name5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole
PubChem CID165459851
Molecular FormulaC7H10BrF2N3O
Molecular Weight270.08 g/mol
Exact Mass269.00
IUPAC Name5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole
SMILESCOCC(Br)c1cnnn1CC(F)F
InChIInChI=1S/C7H10BrF2N3O/c1-14-4-5(8)6-2-11-12-13(6)3-7(9)10/h2,5,7H,3-4H2,1H3
InChIKeyQTNWYZWPHWRRLU-UHFFFAOYSA-N
XLogP1.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole?
The IUPAC name of 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole (CID 165459851) is 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole.
What is the SMILES notation for 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole?
The canonical SMILES for 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole is COCC(Br)c1cnnn1CC(F)F.
What is the InChIKey of 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole?
The InChIKey is QTNWYZWPHWRRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF2N3O/c1-14-4-5(8)6-2-11-12-13(6)3-7(9)10/h2,5,7H,3-4H2,1H3.
What are the key properties of 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole?
5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole has a molecular weight of 270.08 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-methoxyethyl)-1-(2,2-difluoroethyl)triazole is sourced from PubChem (CID 165459851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).