tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate

C14H16BrFN2O2 — CID 59622926

IUPACtert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(F)c(CBr)cc12
InChIInChI=1S/C14H16BrFN2O2/c1-8-10-5-9(7-15)11(16)6-12(10)18(17-8)13(19)20-14(2,3)4/h5-6H,7H2,1-4H3
InChIKeyLFUIXPUGZRNJNI-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate

tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate (PubChem CID 59622926) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate
PubChem CID59622926
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Nametert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(F)c(CBr)cc12
InChIInChI=1S/C14H16BrFN2O2/c1-8-10-5-9(7-15)11(16)6-12(10)18(17-8)13(19)20-14(2,3)4/h5-6H,7H2,1-4H3
InChIKeyLFUIXPUGZRNJNI-UHFFFAOYSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.16
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 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate (CID 59622926) is tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2cc(F)c(CBr)cc12.
What is the InChIKey of tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate?
The InChIKey is LFUIXPUGZRNJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8-10-5-9(7-15)11(16)6-12(10)18(17-8)13(19)20-14(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate?
tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate has a molecular weight of 343.20 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-6-fluoro-3-methylindazole-1-carboxylate is sourced from PubChem (CID 59622926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).