4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

C14H18F3N — CID 115063777

IUPAC4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1CNCc2c1cccc2C(F)(F)F
InChIInChI=1S/C14H18F3N/c1-13(2,3)12-8-18-7-10-9(12)5-4-6-11(10)14(15,16)17/h4-6,12,18H,7-8H2,1-3H3
InChIKeyMCYSOOLYPCIPHP-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.94
Rot. Bonds

About 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115063777) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115063777
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1CNCc2c1cccc2C(F)(F)F
InChIInChI=1S/C14H18F3N/c1-13(2,3)12-8-18-7-10-9(12)5-4-6-11(10)14(15,16)17/h4-6,12,18H,7-8H2,1-3H3
InChIKeyMCYSOOLYPCIPHP-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (CID 115063777) is 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)C1CNCc2c1cccc2C(F)(F)F.
What is the InChIKey of 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MCYSOOLYPCIPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-13(2,3)12-8-18-7-10-9(12)5-4-6-11(10)14(15,16)17/h4-6,12,18H,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 257.30 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115063777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).