1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole

C16H16ClF3N2 — CID 145138763

IUPAC1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole
SMILESCc1nn(Cc2c(Cl)cccc2C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H16ClF3N2/c1-10-11-5-2-3-8-15(11)22(21-10)9-12-13(16(18,19)20)6-4-7-14(12)17/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyJKOXKQWDYOIYPV-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.79
Rot. Bonds2

About 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole

1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 145138763) has the molecular formula C16H16ClF3N2 and a molecular weight of 328.77 g/mol. Its IUPAC name is 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole
PubChem CID145138763
Molecular FormulaC16H16ClF3N2
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole
SMILESCc1nn(Cc2c(Cl)cccc2C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H16ClF3N2/c1-10-11-5-2-3-8-15(11)22(21-10)9-12-13(16(18,19)20)6-4-7-14(12)17/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyJKOXKQWDYOIYPV-UHFFFAOYSA-N
XLogP4.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole (CID 145138763) is 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole is Cc1nn(Cc2c(Cl)cccc2C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is JKOXKQWDYOIYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2/c1-10-11-5-2-3-8-15(11)22(21-10)9-12-13(16(18,19)20)6-4-7-14(12)17/h4,6-7H,2-3,5,8-9H2,1H3.
What are the key properties of 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole?
1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 328.77 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 145138763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).