5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline

C12H8Br2FNS — CID 66109602

IUPAC5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H8Br2FNS/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,16H2
InChIKeyCVZWDNCZGOSQHR-UHFFFAOYSA-N
MW377.08 g/mol
LogP5.08
Rot. Bonds2

About 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline

5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline (PubChem CID 66109602) has the molecular formula C12H8Br2FNS and a molecular weight of 377.08 g/mol. Its IUPAC name is 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline
PubChem CID66109602
Molecular FormulaC12H8Br2FNS
Molecular Weight377.08 g/mol
Exact Mass374.87
IUPAC Name5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H8Br2FNS/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,16H2
InChIKeyCVZWDNCZGOSQHR-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.08
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline?
The IUPAC name of 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline (CID 66109602) is 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline is Nc1cc(Br)c(F)cc1Sc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline?
The InChIKey is CVZWDNCZGOSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2FNS/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,16H2.
What are the key properties of 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline?
5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline has a molecular weight of 377.08 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline is sourced from PubChem (CID 66109602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).