3-tert-butyl-4-fluoro-1,6-dimethylindazole

C13H17FN2 — CID 167564544

IUPAC3-tert-butyl-4-fluoro-1,6-dimethylindazole
SMILESCc1cc(F)c2c(C(C)(C)C)nn(C)c2c1
InChIInChI=1S/C13H17FN2/c1-8-6-9(14)11-10(7-8)16(5)15-12(11)13(2,3)4/h6-7H,1-5H3
InChIKeyWQQFTGGUUDQQAJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.32
Rot. Bonds

About 3-tert-butyl-4-fluoro-1,6-dimethylindazole

3-tert-butyl-4-fluoro-1,6-dimethylindazole (PubChem CID 167564544) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-tert-butyl-4-fluoro-1,6-dimethylindazole.

Molecular Properties

Compound Name3-tert-butyl-4-fluoro-1,6-dimethylindazole
PubChem CID167564544
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name3-tert-butyl-4-fluoro-1,6-dimethylindazole
SMILESCc1cc(F)c2c(C(C)(C)C)nn(C)c2c1
InChIInChI=1S/C13H17FN2/c1-8-6-9(14)11-10(7-8)16(5)15-12(11)13(2,3)4/h6-7H,1-5H3
InChIKeyWQQFTGGUUDQQAJ-UHFFFAOYSA-N
XLogP3.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-fluoro-1,6-dimethylindazole?
The IUPAC name of 3-tert-butyl-4-fluoro-1,6-dimethylindazole (CID 167564544) is 3-tert-butyl-4-fluoro-1,6-dimethylindazole.
What is the SMILES notation for 3-tert-butyl-4-fluoro-1,6-dimethylindazole?
The canonical SMILES for 3-tert-butyl-4-fluoro-1,6-dimethylindazole is Cc1cc(F)c2c(C(C)(C)C)nn(C)c2c1.
What is the InChIKey of 3-tert-butyl-4-fluoro-1,6-dimethylindazole?
The InChIKey is WQQFTGGUUDQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-8-6-9(14)11-10(7-8)16(5)15-12(11)13(2,3)4/h6-7H,1-5H3.
What are the key properties of 3-tert-butyl-4-fluoro-1,6-dimethylindazole?
3-tert-butyl-4-fluoro-1,6-dimethylindazole has a molecular weight of 220.29 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-fluoro-1,6-dimethylindazole is sourced from PubChem (CID 167564544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).