tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H18BrF3N2O3 — CID 138580751

IUPACtert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(NC(=O)C(F)(F)F)c2Br)C1
InChIInChI=1S/C16H18BrF3N2O3/c1-15(2,3)25-14(24)22-7-6-10-9(8-22)4-5-11(12(10)17)21-13(23)16(18,19)20/h4-5H,6-8H2,1-3H3,(H,21,23)
InChIKeyFIVKJYXBARBGBV-UHFFFAOYSA-N
MW423.23 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138580751) has the molecular formula C16H18BrF3N2O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138580751
Molecular FormulaC16H18BrF3N2O3
Molecular Weight423.23 g/mol
Exact Mass422.05
IUPAC Nametert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(NC(=O)C(F)(F)F)c2Br)C1
InChIInChI=1S/C16H18BrF3N2O3/c1-15(2,3)25-14(24)22-7-6-10-9(8-22)4-5-11(12(10)17)21-13(23)16(18,19)20/h4-5H,6-8H2,1-3H3,(H,21,23)
InChIKeyFIVKJYXBARBGBV-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138580751) is tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ccc(NC(=O)C(F)(F)F)c2Br)C1.
What is the InChIKey of tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FIVKJYXBARBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O3/c1-15(2,3)25-14(24)22-7-6-10-9(8-22)4-5-11(12(10)17)21-13(23)16(18,19)20/h4-5H,6-8H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 423.23 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138580751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).