3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole

C11H11F7N2 — CID 12031302

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc2c(c1C(F)(F)C(F)(F)C(F)(F)F)CCCC2
InChIInChI=1S/C11H11F7N2/c1-20-8(6-4-2-3-5-7(6)19-20)9(12,13)10(14,15)11(16,17)18/h2-5H2,1H3
InChIKeyQGRXWFIGNJIHDK-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.59
Rot. Bonds2

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole

3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 12031302) has the molecular formula C11H11F7N2 and a molecular weight of 304.21 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole
PubChem CID12031302
Molecular FormulaC11H11F7N2
Molecular Weight304.21 g/mol
Exact Mass304.08
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc2c(c1C(F)(F)C(F)(F)C(F)(F)F)CCCC2
InChIInChI=1S/C11H11F7N2/c1-20-8(6-4-2-3-5-7(6)19-20)9(12,13)10(14,15)11(16,17)18/h2-5H2,1H3
InChIKeyQGRXWFIGNJIHDK-UHFFFAOYSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-methyl-4,5,6,7-tetrahydro-2H-indazole
CID 57425037
3-bromo-1-methyl-4,5,6,7-tetrahydro-1H-indazole
CID 84680769
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-(Trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 91573377
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
5,5-difluoro-2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-amine
CID 165463441
1-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine hydrochloride
CID 165946402
1,3,5-Trimethyl-4-propylpyrazole
CID 13792879
4-Butyl-1,3,5-trimethylpyrazole
CID 127012036
(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)methanamine
CID 83383904

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole (CID 12031302) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole is Cn1nc2c(c1C(F)(F)C(F)(F)C(F)(F)F)CCCC2.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is QGRXWFIGNJIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7N2/c1-20-8(6-4-2-3-5-7(6)19-20)9(12,13)10(14,15)11(16,17)18/h2-5H2,1H3.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 304.21 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 12031302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).