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

C12H18F2N2 — CID 90162026

IUPAC3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)n1nc(C(C)(F)F)c2c1CCCC2
InChIInChI=1S/C12H18F2N2/c1-8(2)16-10-7-5-4-6-9(10)11(15-16)12(3,13)14/h8H,4-7H2,1-3H3
InChIKeyLHXVEYSAGUFCHJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.45
Rot. Bonds2

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

3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole (PubChem CID 90162026) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole
PubChem CID90162026
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)n1nc(C(C)(F)F)c2c1CCCC2
InChIInChI=1S/C12H18F2N2/c1-8(2)16-10-7-5-4-6-9(10)11(15-16)12(3,13)14/h8H,4-7H2,1-3H3
InChIKeyLHXVEYSAGUFCHJ-UHFFFAOYSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.45
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)-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole (CID 90162026) is 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole is CC(C)n1nc(C(C)(F)F)c2c1CCCC2.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
The InChIKey is LHXVEYSAGUFCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-8(2)16-10-7-5-4-6-9(10)11(15-16)12(3,13)14/h8H,4-7H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole?
3-(1,1-difluoroethyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole has a molecular weight of 228.29 g/mol, XLogP of 3.45, 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)-1-propan-2-yl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90162026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).