tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate

C18H23F4NO4S — CID 118487192

IUPACtert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(CS(=O)(=O)C(F)(F)F)ccc(F)c2C(C)(C)C1
InChIInChI=1S/C18H23F4NO4S/c1-16(2,3)27-15(24)23-8-12-11(9-28(25,26)18(20,21)22)6-7-13(19)14(12)17(4,5)10-23/h6-7H,8-10H2,1-5H3
InChIKeyCLUZEFMSTZOEFD-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 118487192) has the molecular formula C18H23F4NO4S and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID118487192
Molecular FormulaC18H23F4NO4S
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Nametert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(CS(=O)(=O)C(F)(F)F)ccc(F)c2C(C)(C)C1
InChIInChI=1S/C18H23F4NO4S/c1-16(2,3)27-15(24)23-8-12-11(9-28(25,26)18(20,21)22)6-7-13(19)14(12)17(4,5)10-23/h6-7H,8-10H2,1-5H3
InChIKeyCLUZEFMSTZOEFD-UHFFFAOYSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10030020, Example 161
CID 132114731
1-t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl)benzylsulphinylmethyl]piperidine
CID 22922305
1t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl) benzylsulphonyl methyl]piperidine
CID 22922306
Tert-butyl 5-fluoro-4,4-dimethyl-8-(2,4,6-trifluorophenyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 117912847
1,1,1,3,3,3-hexafluoropropan-2-yl 8-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 137546648
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 149260795
1-[5-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(trifluoromethylsulfonyl)propan-1-one
CID 172250850
1-[5-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(trifluoromethylsulfonyl)propan-1-one
CID 172250870
3-methylsulfonyl-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 172250894
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate
CID 175500183
Tert-butyl 2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methylsulfonylpiperidine-1-carboxylate
CID 175500184
3-methylsulfonyl-1-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 176349567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate (CID 118487192) is tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(CS(=O)(=O)C(F)(F)F)ccc(F)c2C(C)(C)C1.
What is the InChIKey of tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is CLUZEFMSTZOEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO4S/c1-16(2,3)27-15(24)23-8-12-11(9-28(25,26)18(20,21)22)6-7-13(19)14(12)17(4,5)10-23/h6-7H,8-10H2,1-5H3.
What are the key properties of tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 118487192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).