5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline

C13H17F2N — CID 64687192

IUPAC5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCCC1NCC(C)c2c(F)ccc(F)c21
InChIInChI=1S/C13H17F2N/c1-3-4-11-13-10(15)6-5-9(14)12(13)8(2)7-16-11/h5-6,8,11,16H,3-4,7H2,1-2H3
InChIKeyVNMBZRYPLSVNRW-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.51
Rot. Bonds2

About 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline

5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 64687192) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID64687192
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCCC1NCC(C)c2c(F)ccc(F)c21
InChIInChI=1S/C13H17F2N/c1-3-4-11-13-10(15)6-5-9(14)12(13)8(2)7-16-11/h5-6,8,11,16H,3-4,7H2,1-2H3
InChIKeyVNMBZRYPLSVNRW-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline (CID 64687192) is 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline is CCCC1NCC(C)c2c(F)ccc(F)c21.
What is the InChIKey of 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VNMBZRYPLSVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-3-4-11-13-10(15)6-5-9(14)12(13)8(2)7-16-11/h5-6,8,11,16H,3-4,7H2,1-2H3.
What are the key properties of 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline?
5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 225.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4-methyl-1-propyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 64687192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).