5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]

C13H15BrFNS — CID 59929871

IUPAC5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCN1CCC2(CC1)Cc1cc(Br)c(F)cc1S2
InChIInChI=1S/C13H15BrFNS/c1-16-4-2-13(3-5-16)8-9-6-10(14)11(15)7-12(9)17-13/h6-7H,2-5,8H2,1H3
InChIKeyJXDUOIJQWXVFLL-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.70
Rot. Bonds

About 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]

5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine] (PubChem CID 59929871) has the molecular formula C13H15BrFNS and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine].

Molecular Properties

Compound Name5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]
PubChem CID59929871
Molecular FormulaC13H15BrFNS
Molecular Weight316.24 g/mol
Exact Mass315.01
IUPAC Name5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCN1CCC2(CC1)Cc1cc(Br)c(F)cc1S2
InChIInChI=1S/C13H15BrFNS/c1-16-4-2-13(3-5-16)8-9-6-10(14)11(15)7-12(9)17-13/h6-7H,2-5,8H2,1H3
InChIKeyJXDUOIJQWXVFLL-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]?
The IUPAC name of 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine] (CID 59929871) is 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine].
What is the SMILES notation for 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]?
The canonical SMILES for 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine] is CN1CCC2(CC1)Cc1cc(Br)c(F)cc1S2.
What is the InChIKey of 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]?
The InChIKey is JXDUOIJQWXVFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNS/c1-16-4-2-13(3-5-16)8-9-6-10(14)11(15)7-12(9)17-13/h6-7H,2-5,8H2,1H3.
What are the key properties of 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine]?
5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine] has a molecular weight of 316.24 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1'-methylspiro[3H-1-benzothiophene-2,4'-piperidine] is sourced from PubChem (CID 59929871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).