tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H28F3NO3 — CID 162537266

IUPACtert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2C(F)(F)F)C1CCCOc1ccccc1
InChIInChI=1S/C24H28F3NO3/c1-23(2,3)31-22(29)28-15-14-18-19(11-7-12-20(18)24(25,26)27)21(28)13-8-16-30-17-9-5-4-6-10-17/h4-7,9-12,21H,8,13-16H2,1-3H3
InChIKeyLUEZAAHBYDGUBT-UHFFFAOYSA-N
MW435.49 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162537266) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID162537266
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cccc2C(F)(F)F)C1CCCOc1ccccc1
InChIInChI=1S/C24H28F3NO3/c1-23(2,3)31-22(29)28-15-14-18-19(11-7-12-20(18)24(25,26)27)21(28)13-8-16-30-17-9-5-4-6-10-17/h4-7,9-12,21H,8,13-16H2,1-3H3
InChIKeyLUEZAAHBYDGUBT-UHFFFAOYSA-N
XLogP6.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[3-(3-bromo-5-cyanophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898913
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
CID 68691015
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162537266) is tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cccc2C(F)(F)F)C1CCCOc1ccccc1.
What is the InChIKey of tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LUEZAAHBYDGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-23(2,3)31-22(29)28-15-14-18-19(11-7-12-20(18)24(25,26)27)21(28)13-8-16-30-17-9-5-4-6-10-17/h4-7,9-12,21H,8,13-16H2,1-3H3.
What are the key properties of tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162537266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).