3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole

C13H19F3N2 — CID 58720021

IUPAC3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
SMILESCC(C)(C)c1c2c(nn1CC(F)(F)F)CCCC2
InChIInChI=1S/C13H19F3N2/c1-12(2,3)11-9-6-4-5-7-10(9)17-18(11)8-13(14,15)16/h4-8H2,1-3H3
InChIKeyMMXXVZSWFBVTSJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.62
Rot. Bonds1

About 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole

3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 58720021) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
PubChem CID58720021
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
SMILESCC(C)(C)c1c2c(nn1CC(F)(F)F)CCCC2
InChIInChI=1S/C13H19F3N2/c1-12(2,3)11-9-6-4-5-7-10(9)17-18(11)8-13(14,15)16/h4-8H2,1-3H3
InChIKeyMMXXVZSWFBVTSJ-UHFFFAOYSA-N
XLogP3.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethynyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole
CID 145769935
3-(3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)propanenitrile
CID 19576796
1,4-Dimethyl-3,5-di-t-butylpyrazole
CID 145636
1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 12031296
3-ethynyl-2-methyl-4,5,6,7-tetrahydro-2H-indazole
CID 126838928
1-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine hydrochloride
CID 165946402
1-(1,5,5-trimethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine hydrochloride
CID 165949805
(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)methanamine
CID 83383904
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole
CID 12031302
4-(2-(2,2,2-Trifluoroethyl)-4,5,6,7-tetrahydro-(2H)-indazol-3-yl)piperidine
CID 21912779
1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridine
CID 45096966
5-Amino-4,5,6,7-tetrahydro-1-methyl-3-trifluoromethyl-1H-indazole
CID 53406962

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole (CID 58720021) is 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole is CC(C)(C)c1c2c(nn1CC(F)(F)F)CCCC2.
What is the InChIKey of 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is MMXXVZSWFBVTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-12(2,3)11-9-6-4-5-7-10(9)17-18(11)8-13(14,15)16/h4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole?
3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 260.30 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 58720021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).