tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate

C13H14BrFN2O2 — CID 70306182

IUPACtert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2cccc(F)c21
InChIInChI=1S/C13H14BrFN2O2/c1-13(2,3)19-12(18)17-11-8(10(7-14)16-17)5-4-6-9(11)15/h4-6H,7H2,1-3H3
InChIKeyRCQSUPORPBLWSX-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate

tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate (PubChem CID 70306182) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate
PubChem CID70306182
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Nametert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2cccc(F)c21
InChIInChI=1S/C13H14BrFN2O2/c1-13(2,3)19-12(18)17-11-8(10(7-14)16-17)5-4-6-9(11)15/h4-6H,7H2,1-3H3
InChIKeyRCQSUPORPBLWSX-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.85
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 tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate (CID 70306182) is tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(CBr)c2cccc(F)c21.
What is the InChIKey of tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate?
The InChIKey is RCQSUPORPBLWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-13(2,3)19-12(18)17-11-8(10(7-14)16-17)5-4-6-9(11)15/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate?
tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate has a molecular weight of 329.17 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate is sourced from PubChem (CID 70306182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).