4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole

C9H9F5N2 — CID 90167665

IUPAC4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole
SMILESCn1nc(C(F)(F)F)c2c1CCCC2(F)F
InChIInChI=1S/C9H9F5N2/c1-16-5-3-2-4-8(10,11)6(5)7(15-16)9(12,13)14/h2-4H2,1H3
InChIKeyRQZZDLPAYGOZAU-UHFFFAOYSA-N
MW240.17 g/mol
LogP2.87
Rot. Bonds

About 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole

4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole (PubChem CID 90167665) has the molecular formula C9H9F5N2 and a molecular weight of 240.17 g/mol. Its IUPAC name is 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole.

Molecular Properties

Compound Name4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole
PubChem CID90167665
Molecular FormulaC9H9F5N2
Molecular Weight240.17 g/mol
Exact Mass240.07
IUPAC Name4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole
SMILESCn1nc(C(F)(F)F)c2c1CCCC2(F)F
InChIInChI=1S/C9H9F5N2/c1-16-5-3-2-4-8(10,11)6(5)7(15-16)9(12,13)14/h2-4H2,1H3
InChIKeyRQZZDLPAYGOZAU-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole?
The IUPAC name of 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole (CID 90167665) is 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole.
What is the SMILES notation for 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole?
The canonical SMILES for 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole is Cn1nc(C(F)(F)F)c2c1CCCC2(F)F.
What is the InChIKey of 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole?
The InChIKey is RQZZDLPAYGOZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2/c1-16-5-3-2-4-8(10,11)6(5)7(15-16)9(12,13)14/h2-4H2,1H3.
What are the key properties of 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole?
4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole has a molecular weight of 240.17 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-indazole is sourced from PubChem (CID 90167665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).