7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline

C13H17BrFN — CID 62373758

IUPAC7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1NCCc2c(F)cc(Br)cc21
InChIInChI=1S/C13H17BrFN/c1-13(2,3)12-10-6-8(14)7-11(15)9(10)4-5-16-12/h6-7,12,16H,4-5H2,1-3H3
InChIKeyJQCQOELNEWJVAV-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.82
Rot. Bonds

About 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline

7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62373758) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID62373758
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1NCCc2c(F)cc(Br)cc21
InChIInChI=1S/C13H17BrFN/c1-13(2,3)12-10-6-8(14)7-11(15)9(10)4-5-16-12/h6-7,12,16H,4-5H2,1-3H3
InChIKeyJQCQOELNEWJVAV-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline (CID 62373758) is 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)C1NCCc2c(F)cc(Br)cc21.
What is the InChIKey of 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JQCQOELNEWJVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-13(2,3)12-10-6-8(14)7-11(15)9(10)4-5-16-12/h6-7,12,16H,4-5H2,1-3H3.
What are the key properties of 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 286.19 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62373758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).