3-tert-butyl-7-(trifluoromethyl)-2H-indazole

C12H13F3N2 — CID 58087989

IUPAC3-tert-butyl-7-(trifluoromethyl)-2H-indazole
SMILESCC(C)(C)c1[nH]nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H13F3N2/c1-11(2,3)10-7-5-4-6-8(12(13,14)15)9(7)16-17-10/h4-6H,1-3H3,(H,16,17)
InChIKeyYIZJMUQKHKBNGB-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.88
Rot. Bonds

About 3-tert-butyl-7-(trifluoromethyl)-2H-indazole

3-tert-butyl-7-(trifluoromethyl)-2H-indazole (PubChem CID 58087989) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-tert-butyl-7-(trifluoromethyl)-2H-indazole.

Molecular Properties

Compound Name3-tert-butyl-7-(trifluoromethyl)-2H-indazole
PubChem CID58087989
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name3-tert-butyl-7-(trifluoromethyl)-2H-indazole
SMILESCC(C)(C)c1[nH]nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H13F3N2/c1-11(2,3)10-7-5-4-6-8(12(13,14)15)9(7)16-17-10/h4-6H,1-3H3,(H,16,17)
InChIKeyYIZJMUQKHKBNGB-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(trifluoromethyl)-2H-indazole?
The IUPAC name of 3-tert-butyl-7-(trifluoromethyl)-2H-indazole (CID 58087989) is 3-tert-butyl-7-(trifluoromethyl)-2H-indazole.
What is the SMILES notation for 3-tert-butyl-7-(trifluoromethyl)-2H-indazole?
The canonical SMILES for 3-tert-butyl-7-(trifluoromethyl)-2H-indazole is CC(C)(C)c1[nH]nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 3-tert-butyl-7-(trifluoromethyl)-2H-indazole?
The InChIKey is YIZJMUQKHKBNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-11(2,3)10-7-5-4-6-8(12(13,14)15)9(7)16-17-10/h4-6H,1-3H3,(H,16,17).
What are the key properties of 3-tert-butyl-7-(trifluoromethyl)-2H-indazole?
3-tert-butyl-7-(trifluoromethyl)-2H-indazole has a molecular weight of 242.24 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(trifluoromethyl)-2H-indazole is sourced from PubChem (CID 58087989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).