3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline

C14H13BrFNS — CID 55027540

IUPAC3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline
SMILESFc1ccccc1SCCNc1cccc(Br)c1
InChIInChI=1S/C14H13BrFNS/c15-11-4-3-5-12(10-11)17-8-9-18-14-7-2-1-6-13(14)16/h1-7,10,17H,8-9H2
InChIKeyQQRCNTAIKOOYDO-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.79
Rot. Bonds5

About 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline

3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline (PubChem CID 55027540) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline
PubChem CID55027540
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline
SMILESFc1ccccc1SCCNc1cccc(Br)c1
InChIInChI=1S/C14H13BrFNS/c15-11-4-3-5-12(10-11)17-8-9-18-14-7-2-1-6-13(14)16/h1-7,10,17H,8-9H2
InChIKeyQQRCNTAIKOOYDO-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline (CID 55027540) is 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline is Fc1ccccc1SCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline?
The InChIKey is QQRCNTAIKOOYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c15-11-4-3-5-12(10-11)17-8-9-18-14-7-2-1-6-13(14)16/h1-7,10,17H,8-9H2.
What are the key properties of 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline?
3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline has a molecular weight of 326.23 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline is sourced from PubChem (CID 55027540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).