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

C21H22F3NO2 — CID 59536379

IUPACtert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c1-20(2,3)27-19(26)25-13-12-14-6-4-5-7-17(14)18(25)15-8-10-16(11-9-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3
InChIKeyTULAAPWSNQKDEG-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.59
Rot. Bonds1

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

tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59536379) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59536379
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c1-20(2,3)27-19(26)25-13-12-14-6-4-5-7-17(14)18(25)15-8-10-16(11-9-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3
InChIKeyTULAAPWSNQKDEG-UHFFFAOYSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 1-[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

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 12391067
N-{1-[4-(6-Trifluoromethyl-3,4-dihydro-1H-isoquinolin-2-ylmethyl)-phenyl]-ethyl}-acetamide
CID 118939082
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
N-[1-[4-[[6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940253
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940419
US10662159, Example 28
CID 138619070
US10662159, Example 1
CID 138619077
US10662159, Example 20
CID 138619144
Tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 15112489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59536379) is tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is TULAAPWSNQKDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-20(2,3)27-19(26)25-13-12-14-6-4-5-7-17(14)18(25)15-8-10-16(11-9-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3.
What are the key properties of tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 377.41 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59536379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).