1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine

C14H13BrFNS — CID 43167508

IUPAC1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
SMILESCC(N)c1c(F)cccc1Sc1ccccc1Br
InChIInChI=1S/C14H13BrFNS/c1-9(17)14-11(16)6-4-8-13(14)18-12-7-3-2-5-10(12)15/h2-9H,17H2,1H3
InChIKeyPPUOWJHWMPTGCN-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.76
Rot. Bonds3

About 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine

1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine (PubChem CID 43167508) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
PubChem CID43167508
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
SMILESCC(N)c1c(F)cccc1Sc1ccccc1Br
InChIInChI=1S/C14H13BrFNS/c1-9(17)14-11(16)6-4-8-13(14)18-12-7-3-2-5-10(12)15/h2-9H,17H2,1H3
InChIKeyPPUOWJHWMPTGCN-UHFFFAOYSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
The IUPAC name of 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine (CID 43167508) is 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
The canonical SMILES for 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine is CC(N)c1c(F)cccc1Sc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
The InChIKey is PPUOWJHWMPTGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-9(17)14-11(16)6-4-8-13(14)18-12-7-3-2-5-10(12)15/h2-9H,17H2,1H3.
What are the key properties of 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine?
1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine has a molecular weight of 326.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine is sourced from PubChem (CID 43167508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).