tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H21BrF3NO2 — CID 170736112

IUPACtert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)cc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21BrF3NO2/c1-20(2,3)28-19(27)26-9-8-17-15(12-26)10-14(11-18(17)22)13-4-6-16(7-5-13)21(23,24)25/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyDMZXWFNYINLDOD-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.43
Rot. Bonds1

About tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 170736112) has the molecular formula C21H21BrF3NO2 and a molecular weight of 456.30 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID170736112
Molecular FormulaC21H21BrF3NO2
Molecular Weight456.30 g/mol
Exact Mass455.07
IUPAC Nametert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)cc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21BrF3NO2/c1-20(2,3)28-19(27)26-9-8-17-15(12-26)10-14(11-18(17)22)13-4-6-16(7-5-13)21(23,24)25/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyDMZXWFNYINLDOD-UHFFFAOYSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10662159, Example 16
CID 138619155
US10662159, Example 4
CID 138619167
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
US10662159, Example 5
CID 138619212
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184
Tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 66978350
N-Boc-6-bromomethyl-1,2,3,4-tetrahydroisoquinoline
CID 67156216
tert-butyl 7'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-2'-carboxylate
CID 68230333
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953
Tert-butyl 6-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 135179667
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
Tert-butyl 5-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 154877047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 170736112) is tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Br)cc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DMZXWFNYINLDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3NO2/c1-20(2,3)28-19(27)26-9-8-17-15(12-26)10-14(11-18(17)22)13-4-6-16(7-5-13)21(23,24)25/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 456.30 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 170736112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).