4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine

C17H14BrF2NS — CID 69151782

IUPAC4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1ccc(Sc2ccc(Br)cc2F)c(C2=CCNCC2)c1
InChIInChI=1S/C17H14BrF2NS/c18-12-1-3-17(15(20)9-12)22-16-4-2-13(19)10-14(16)11-5-7-21-8-6-11/h1-5,9-10,21H,6-8H2
InChIKeyIDMMRFJHTPDBGJ-UHFFFAOYSA-N
MW382.27 g/mol
LogP5.26
Rot. Bonds3

About 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine

4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 69151782) has the molecular formula C17H14BrF2NS and a molecular weight of 382.27 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine
PubChem CID69151782
Molecular FormulaC17H14BrF2NS
Molecular Weight382.27 g/mol
Exact Mass381.00
IUPAC Name4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1ccc(Sc2ccc(Br)cc2F)c(C2=CCNCC2)c1
InChIInChI=1S/C17H14BrF2NS/c18-12-1-3-17(15(20)9-12)22-16-4-2-13(19)10-14(16)11-5-7-21-8-6-11/h1-5,9-10,21H,6-8H2
InChIKeyIDMMRFJHTPDBGJ-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.27
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine (CID 69151782) is 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine is Fc1ccc(Sc2ccc(Br)cc2F)c(C2=CCNCC2)c1.
What is the InChIKey of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is IDMMRFJHTPDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2NS/c18-12-1-3-17(15(20)9-12)22-16-4-2-13(19)10-14(16)11-5-7-21-8-6-11/h1-5,9-10,21H,6-8H2.
What are the key properties of 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 382.27 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 69151782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).