3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline

C11H13F2NO2S — CID 11514913

IUPAC3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C11H13F2NO2S/c1-17(15,16)9-3-2-7-5-10(11(12)13)14-6-8(7)4-9/h2-4,10-11,14H,5-6H2,1H3
InChIKeyOZJCLKFAXXIZTF-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.37
Rot. Bonds2

About 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline

3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 11514913) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID11514913
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C11H13F2NO2S/c1-17(15,16)9-3-2-7-5-10(11(12)13)14-6-8(7)4-9/h2-4,10-11,14H,5-6H2,1H3
InChIKeyOZJCLKFAXXIZTF-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline 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 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline (CID 11514913) is 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2.
What is the InChIKey of 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OZJCLKFAXXIZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-17(15,16)9-3-2-7-5-10(11(12)13)14-6-8(7)4-9/h2-4,10-11,14H,5-6H2,1H3.
What are the key properties of 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 261.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 11514913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).