2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline

C17H17F2NO2S — CID 133428832

IUPAC2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCC1c2ccccc2CCN1c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H17F2NO2S/c1-12-16-5-3-2-4-13(16)10-11-20(12)14-6-8-15(9-7-14)23(21,22)17(18)19/h2-9,12,17H,10-11H2,1H3
InChIKeyUIACSWRJAYJTJN-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.81
Rot. Bonds3

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

2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 133428832) has the molecular formula C17H17F2NO2S and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID133428832
Molecular FormulaC17H17F2NO2S
Molecular Weight337.39 g/mol
Exact Mass337.09
IUPAC Name2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCC1c2ccccc2CCN1c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H17F2NO2S/c1-12-16-5-3-2-4-13(16)10-11-20(12)14-6-8-15(9-7-14)23(21,22)17(18)19/h2-9,12,17H,10-11H2,1H3
InChIKeyUIACSWRJAYJTJN-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline (CID 133428832) is 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline is CC1c2ccccc2CCN1c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is UIACSWRJAYJTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2S/c1-12-16-5-3-2-4-13(16)10-11-20(12)14-6-8-15(9-7-14)23(21,22)17(18)19/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline?
2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133428832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).