6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C18H18F3NO2S — CID 118922461

IUPAC6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H18F3NO2S/c1-25(23,24)17-7-4-15-12-22(9-8-14(15)10-17)11-13-2-5-16(6-3-13)18(19,20)21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyMSDKLGOCFKKBOY-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.67
Rot. Bonds3

About 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118922461) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118922461
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H18F3NO2S/c1-25(23,24)17-7-4-15-12-22(9-8-14(15)10-17)11-13-2-5-16(6-3-13)18(19,20)21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyMSDKLGOCFKKBOY-UHFFFAOYSA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 118922461) is 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MSDKLGOCFKKBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-25(23,24)17-7-4-15-12-22(9-8-14(15)10-17)11-13-2-5-16(6-3-13)18(19,20)21/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118922461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).