5-fluoro-3,3,4,4-tetramethylisoquinoline

C13H16FN — CID 141337227

IUPAC5-fluoro-3,3,4,4-tetramethylisoquinoline
SMILESCC1(C)N=Cc2cccc(F)c2C1(C)C
InChIInChI=1S/C13H16FN/c1-12(2)11-9(6-5-7-10(11)14)8-15-13(12,3)4/h5-8H,1-4H3
InChIKeyKOZQYZLCTKLWPZ-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.31
Rot. Bonds

About 5-fluoro-3,3,4,4-tetramethylisoquinoline

5-fluoro-3,3,4,4-tetramethylisoquinoline (PubChem CID 141337227) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-fluoro-3,3,4,4-tetramethylisoquinoline.

Molecular Properties

Compound Name5-fluoro-3,3,4,4-tetramethylisoquinoline
PubChem CID141337227
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name5-fluoro-3,3,4,4-tetramethylisoquinoline
SMILESCC1(C)N=Cc2cccc(F)c2C1(C)C
InChIInChI=1S/C13H16FN/c1-12(2)11-9(6-5-7-10(11)14)8-15-13(12,3)4/h5-8H,1-4H3
InChIKeyKOZQYZLCTKLWPZ-UHFFFAOYSA-N
XLogP3.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3,4,4-tetramethylisoquinoline?
The IUPAC name of 5-fluoro-3,3,4,4-tetramethylisoquinoline (CID 141337227) is 5-fluoro-3,3,4,4-tetramethylisoquinoline.
What is the SMILES notation for 5-fluoro-3,3,4,4-tetramethylisoquinoline?
The canonical SMILES for 5-fluoro-3,3,4,4-tetramethylisoquinoline is CC1(C)N=Cc2cccc(F)c2C1(C)C.
What is the InChIKey of 5-fluoro-3,3,4,4-tetramethylisoquinoline?
The InChIKey is KOZQYZLCTKLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-12(2)11-9(6-5-7-10(11)14)8-15-13(12,3)4/h5-8H,1-4H3.
What are the key properties of 5-fluoro-3,3,4,4-tetramethylisoquinoline?
5-fluoro-3,3,4,4-tetramethylisoquinoline has a molecular weight of 205.28 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3,4,4-tetramethylisoquinoline is sourced from PubChem (CID 141337227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).