8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C16H10BrF6NO2S — CID 166397836

IUPAC8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC1Cc2ccc(F)c(Br)c2CN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H10BrF6NO2S/c1-6-4-7-2-3-9(18)10(17)8(7)5-24(6)27(25,26)16-14(22)12(20)11(19)13(21)15(16)23/h2-3,6H,4-5H2,1H3
InChIKeyXNJJWDLLDBTSHU-UHFFFAOYSA-N
MW474.22 g/mol
LogP4.42
Rot. Bonds2

About 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 166397836) has the molecular formula C16H10BrF6NO2S and a molecular weight of 474.22 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID166397836
Molecular FormulaC16H10BrF6NO2S
Molecular Weight474.22 g/mol
Exact Mass472.95
IUPAC Name8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCC1Cc2ccc(F)c(Br)c2CN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H10BrF6NO2S/c1-6-4-7-2-3-9(18)10(17)8(7)5-24(6)27(25,26)16-14(22)12(20)11(19)13(21)15(16)23/h2-3,6H,4-5H2,1H3
InChIKeyXNJJWDLLDBTSHU-UHFFFAOYSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.22
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R,8S,10S)-3-bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718053
2-[(4-Bromophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 1105882
2-(3-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 3706434
2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide
CID 11503519
4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091811
4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,5-difluorobenzenesulfonamide
CID 21092146
4-bromo-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,5-difluorobenzenesulfonamide
CID 21092157
7-bromo-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 57516842
4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 57647514
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 58859261
3-Bromo-9-(4-fluorophenyl)sulfonyl-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86305682
7-bromo-2-(4-fluorophenyl)sulfinyl-3,4-dihydro-1H-isoquinoline
CID 122544675

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 166397836) is 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is CC1Cc2ccc(F)c(Br)c2CN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XNJJWDLLDBTSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF6NO2S/c1-6-4-7-2-3-9(18)10(17)8(7)5-24(6)27(25,26)16-14(22)12(20)11(19)13(21)15(16)23/h2-3,6H,4-5H2,1H3.
What are the key properties of 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 474.22 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).