3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone

C17H14F3NO3S — CID 35551382

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)25(23,24)15-7-5-13(6-8-15)16(22)21-10-9-12-3-1-2-4-14(12)11-21/h1-8H,9-11H2
InChIKeyJBZYSTAEYCXXGR-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.18
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone (PubChem CID 35551382) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone
PubChem CID35551382
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H14F3NO3S/c18-17(19,20)25(23,24)15-7-5-13(6-8-15)16(22)21-10-9-12-3-1-2-4-14(12)11-21/h1-8H,9-11H2
InChIKeyJBZYSTAEYCXXGR-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone (CID 35551382) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone is O=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The InChIKey is JBZYSTAEYCXXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-17(19,20)25(23,24)15-7-5-13(6-8-15)16(22)21-10-9-12-3-1-2-4-14(12)11-21/h1-8H,9-11H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone has a molecular weight of 369.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(trifluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 35551382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).