tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H18F3NO2 — CID 57366402

IUPACtert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-7-6-10-4-5-12(15(16,17)18)8-11(10)9-19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOIHPOPICHOVJKP-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.00
Rot. Bonds

About tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 57366402) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID57366402
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-7-6-10-4-5-12(15(16,17)18)8-11(10)9-19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOIHPOPICHOVJKP-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 57366402) is tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OIHPOPICHOVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-7-6-10-4-5-12(15(16,17)18)8-11(10)9-19/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 57366402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).