2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine

C14H12BrF2NS — CID 55240650

IUPAC2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine
SMILESNCCc1ccc(Br)cc1Sc1cc(F)ccc1F
InChIInChI=1S/C14H12BrF2NS/c15-10-2-1-9(5-6-18)13(7-10)19-14-8-11(16)3-4-12(14)17/h1-4,7-8H,5-6,18H2
InChIKeyMNCFGXLISNQJEN-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.38
Rot. Bonds4

About 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine

2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine (PubChem CID 55240650) has the molecular formula C14H12BrF2NS and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine
PubChem CID55240650
Molecular FormulaC14H12BrF2NS
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine
SMILESNCCc1ccc(Br)cc1Sc1cc(F)ccc1F
InChIInChI=1S/C14H12BrF2NS/c15-10-2-1-9(5-6-18)13(7-10)19-14-8-11(16)3-4-12(14)17/h1-4,7-8H,5-6,18H2
InChIKeyMNCFGXLISNQJEN-UHFFFAOYSA-N
XLogP4.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine (CID 55240650) is 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine is NCCc1ccc(Br)cc1Sc1cc(F)ccc1F.
What is the InChIKey of 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine?
The InChIKey is MNCFGXLISNQJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NS/c15-10-2-1-9(5-6-18)13(7-10)19-14-8-11(16)3-4-12(14)17/h1-4,7-8H,5-6,18H2.
What are the key properties of 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine?
2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine has a molecular weight of 344.22 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 55240650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).