3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole

C13H20F2N2 — CID 90162023

IUPAC3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC1CCCc2c(C(C)(F)F)nn(C(C)C)c21
InChIInChI=1S/C13H20F2N2/c1-8(2)17-11-9(3)6-5-7-10(11)12(16-17)13(4,14)15/h8-9H,5-7H2,1-4H3
InChIKeySSJMIXMSXGJDNJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP4.02
Rot. Bonds2

About 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole

3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole (PubChem CID 90162023) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole
PubChem CID90162023
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC1CCCc2c(C(C)(F)F)nn(C(C)C)c21
InChIInChI=1S/C13H20F2N2/c1-8(2)17-11-9(3)6-5-7-10(11)12(16-17)13(4,14)15/h8-9H,5-7H2,1-4H3
InChIKeySSJMIXMSXGJDNJ-UHFFFAOYSA-N
XLogP4.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole (CID 90162023) is 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole is CC1CCCc2c(C(C)(F)F)nn(C(C)C)c21.
What is the InChIKey of 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The InChIKey is SSJMIXMSXGJDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-8(2)17-11-9(3)6-5-7-10(11)12(16-17)13(4,14)15/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole has a molecular weight of 242.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-7-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90162023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).