8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane

C195H285ClF8N14O2 — CID 162216345

About 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane

8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane (PubChem CID 162216345) has the molecular formula C195H285ClF8N14O2 and a molecular weight of 3044.96 g/mol. Its IUPAC name is 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane.

Molecular Properties

• Compound Name: 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane
• PubChem CID: 162216345
• Molecular Formula: C195H285ClF8N14O2
• Molecular Weight: 3044.96 g/mol
• Exact Mass: 3042.22
• IUPAC Name: 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane
• SMILES: C.CC(C)(C)c1ccc(Cl)c2c1CNCC2.CC(C)(C)c1ccc(F)c2c1CNCC2.CC(C)(C)c1cccc2c1CNC[C@@H]2C(F)F.CC(C)(C)c1cccc2c1CNC[C@H]2C(F)(F)F.CC(C)(C)c1cccc2c1CNC[C@H]2C(F)F.C[C@@H]1CNCc2c(cccc2C(C)(C)C)O1.C[C@@H]1NCCc2cccc(C(C)(C)C)c21.C[C@H]1CNCc2c(cccc2C(C)(C)C)O1.C[C@H]1NCCc2cccc(C(C)(C)C)c21.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1ccc(C(C)(C)C)c2c1CCNC2
• InChI: InChI=1S/C14H18F3N.2C14H19F2N.2C14H21NO.7C14H21N.C13H18ClN.C13H18FN.CH4/c1-13(2,3)11-6-4-5-9-10(11)7-18-8-12(9)14(15,16)17;2*1-14(2,3)12-6-4-5-9-10(12)7-17-8-11(9)13(15)16;2*1-10-8-15-9-11-12(14(2,3)4)6-5-7-13(11)16-10;4*1-10-7-11-5-6-15-9-12(11)13(8-10)14(2,3)4;1-10-5-6-13(14(2,3)4)12-9-15-8-7-11(10)12;2*1-10-13-11(8-9-15-10)6-5-7-12(13)14(2,3)4;2*1-13(2,3)11-4-5-12(14)9-6-7-15-8-10(9)11;/h4-6,12,18H,7-8H2,1-3H3;2*4-6,11,13,17H,7-8H2,1-3H3;2*5-7,10,15H,8-9H2,1-4H3;4*7-8,15H,5-6,9H2,1-4H3;5-6,15H,7-9H2,1-4H3;2*5-7,10,15H,8-9H2,1-4H3;2*4-5,15H,6-8H2,1-3H3;1H4/t12-;2*11-;2*10-;;;;;;2*10-;;;/m11010.....10.../s1
• InChIKey: ZTNAHEHIDXMLKE-AZARRCLVSA-N
• XLogP: 44.08
• TPSA: 186.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3044.96
LogP ≤ 5	44.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane?

The IUPAC name of 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane (CID 162216345) is 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane.

What is the SMILES notation for 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane?

The canonical SMILES for 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane is C.CC(C)(C)c1ccc(Cl)c2c1CNCC2.CC(C)(C)c1ccc(F)c2c1CNCC2.CC(C)(C)c1cccc2c1CNC[C@@H]2C(F)F.CC(C)(C)c1cccc2c1CNC[C@H]2C(F)(F)F.CC(C)(C)c1cccc2c1CNC[C@H]2C(F)F.C[C@@H]1CNCc2c(cccc2C(C)(C)C)O1.C[C@@H]1NCCc2cccc(C(C)(C)C)c21.C[C@H]1CNCc2c(cccc2C(C)(C)C)O1.C[C@H]1NCCc2cccc(C(C)(C)C)c21.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1cc2c(c(C(C)(C)C)c1)CNCC2.Cc1ccc(C(C)(C)C)c2c1CCNC2.

What is the InChIKey of 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane?

The InChIKey is ZTNAHEHIDXMLKE-AZARRCLVSA-N. The full InChI is InChI=1S/C14H18F3N.2C14H19F2N.2C14H21NO.7C14H21N.C13H18ClN.C13H18FN.CH4/c1-13(2,3)11-6-4-5-9-10(11)7-18-8-12(9)14(15,16)17;2*1-14(2,3)12-6-4-5-9-10(12)7-17-8-11(9)13(15)16;2*1-10-8-15-9-11-12(14(2,3)4)6-5-7-13(11)16-10;4*1-10-7-11-5-6-15-9-12(11)13(8-10)14(2,3)4;1-10-5-6-13(14(2,3)4)12-9-15-8-7-11(10)12;2*1-10-13-11(8-9-15-10)6-5-7-12(13)14(2,3)4;2*1-13(2,3)11-4-5-12(14)9-6-7-15-8-10(9)11;/h4-6,12,18H,7-8H2,1-3H3;2*4-6,11,13,17H,7-8H2,1-3H3;2*5-7,10,15H,8-9H2,1-4H3;4*7-8,15H,5-6,9H2,1-4H3;5-6,15H,7-9H2,1-4H3;2*5-7,10,15H,8-9H2,1-4H3;2*4-5,15H,6-8H2,1-3H3;1H4/t12-;2*11-;2*10-;;;;;;2*10-;;;/m11010.....10.../s1.

What are the key properties of 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane?

8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane has a molecular weight of 3044.96 g/mol, XLogP of 44.08, 2 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-5-chloro-1,2,3,4-tetrahydroisoquinoline;(4R)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;(4S)-8-tert-butyl-4-(difluoromethyl)-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline;(2S)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(2R)-6-tert-butyl-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;(1S)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;(1R)-8-tert-butyl-1-methyl-1,2,3,4-tetrahydroisoquinoline;8-tert-butyl-5-methyl-1,2,3,4-tetrahydroisoquinoline;tetrakis(8-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline);(4S)-8-tert-butyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline;methane is sourced from PubChem (CID 162216345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).