2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine

C13H12BrFN2S — CID 114070487

IUPAC2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESNCCc1cccc(F)c1Sc1ncccc1Br
InChIInChI=1S/C13H12BrFN2S/c14-10-4-2-8-17-13(10)18-12-9(6-7-16)3-1-5-11(12)15/h1-5,8H,6-7,16H2
InChIKeyYFGGJLBYXBFJMD-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine

2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine (PubChem CID 114070487) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
PubChem CID114070487
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESNCCc1cccc(F)c1Sc1ncccc1Br
InChIInChI=1S/C13H12BrFN2S/c14-10-4-2-8-17-13(10)18-12-9(6-7-16)3-1-5-11(12)15/h1-5,8H,6-7,16H2
InChIKeyYFGGJLBYXBFJMD-UHFFFAOYSA-N
XLogP3.64
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine (CID 114070487) is 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The canonical SMILES for 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine is NCCc1cccc(F)c1Sc1ncccc1Br.
What is the InChIKey of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The InChIKey is YFGGJLBYXBFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-10-4-2-8-17-13(10)18-12-9(6-7-16)3-1-5-11(12)15/h1-5,8H,6-7,16H2.
What are the key properties of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine has a molecular weight of 327.22 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine is sourced from PubChem (CID 114070487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).