2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine

C13H12BrFN2S — CID 107525232

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine
SMILESNC(CSc1ncccc1Br)c1cccc(F)c1
InChIInChI=1S/C13H12BrFN2S/c14-11-5-2-6-17-13(11)18-8-12(16)9-3-1-4-10(15)7-9/h1-7,12H,8,16H2
InChIKeyBAZHSNZPSDNXET-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.78
Rot. Bonds4

About 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine

2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 107525232) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine
PubChem CID107525232
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine
SMILESNC(CSc1ncccc1Br)c1cccc(F)c1
InChIInChI=1S/C13H12BrFN2S/c14-11-5-2-6-17-13(11)18-8-12(16)9-3-1-4-10(15)7-9/h1-7,12H,8,16H2
InChIKeyBAZHSNZPSDNXET-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 66056474
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
CID 107525261
2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(4-propoxyphenyl)ethanamine
CID 64630836
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64631082
2-(2,4-difluorophenyl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524316
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 64765590
2-(2,5-dimethylphenyl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524758
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 64631646
2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-methoxyphenyl)ethanol
CID 81136925
2-amino-4-[(3-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821539
2-(4-fluorophenyl)sulfanyl-1-quinolin-6-ylethanamine
CID 81229129

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine (CID 107525232) is 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine is NC(CSc1ncccc1Br)c1cccc(F)c1.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is BAZHSNZPSDNXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-11-5-2-6-17-13(11)18-8-12(16)9-3-1-4-10(15)7-9/h1-7,12H,8,16H2.
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine?
2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 327.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 107525232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).