tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate

C13H14ClFN2O2 — CID 59490899

IUPACtert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(CCl)c(F)cc21
InChIInChI=1S/C13H14ClFN2O2/c1-13(2,3)19-12(18)17-11-5-10(15)8(6-14)4-9(11)7-16-17/h4-5,7H,6H2,1-3H3
InChIKeyMUCDYVKRXHLDDU-UHFFFAOYSA-N
MW284.72 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate

tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate (PubChem CID 59490899) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate
PubChem CID59490899
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Nametert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(CCl)c(F)cc21
InChIInChI=1S/C13H14ClFN2O2/c1-13(2,3)19-12(18)17-11-5-10(15)8(6-14)4-9(11)7-16-17/h4-5,7H,6H2,1-3H3
InChIKeyMUCDYVKRXHLDDU-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 53.70
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-(chloromethyl)-6-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate (CID 59490899) is tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(CCl)c(F)cc21.
What is the InChIKey of tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate?
The InChIKey is MUCDYVKRXHLDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-13(2,3)19-12(18)17-11-5-10(15)8(6-14)4-9(11)7-16-17/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate?
tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate has a molecular weight of 284.72 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(chloromethyl)-6-fluoroindazole-1-carboxylate is sourced from PubChem (CID 59490899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).