4-(2-bromophenyl)sulfanyl-3-fluoroaniline

C12H9BrFNS — CID 43345228

IUPAC4-(2-bromophenyl)sulfanyl-3-fluoroaniline
SMILESNc1ccc(Sc2ccccc2Br)c(F)c1
InChIInChI=1S/C12H9BrFNS/c13-9-3-1-2-4-11(9)16-12-6-5-8(15)7-10(12)14/h1-7H,15H2
InChIKeyPAORGONZBCZYKF-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.32
Rot. Bonds2

About 4-(2-bromophenyl)sulfanyl-3-fluoroaniline

4-(2-bromophenyl)sulfanyl-3-fluoroaniline (PubChem CID 43345228) has the molecular formula C12H9BrFNS and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanyl-3-fluoroaniline.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanyl-3-fluoroaniline
PubChem CID43345228
Molecular FormulaC12H9BrFNS
Molecular Weight298.18 g/mol
Exact Mass296.96
IUPAC Name4-(2-bromophenyl)sulfanyl-3-fluoroaniline
SMILESNc1ccc(Sc2ccccc2Br)c(F)c1
InChIInChI=1S/C12H9BrFNS/c13-9-3-1-2-4-11(9)16-12-6-5-8(15)7-10(12)14/h1-7H,15H2
InChIKeyPAORGONZBCZYKF-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.32
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 4-(2-bromophenyl)sulfanyl-3-fluoroaniline?
The IUPAC name of 4-(2-bromophenyl)sulfanyl-3-fluoroaniline (CID 43345228) is 4-(2-bromophenyl)sulfanyl-3-fluoroaniline.
What is the SMILES notation for 4-(2-bromophenyl)sulfanyl-3-fluoroaniline?
The canonical SMILES for 4-(2-bromophenyl)sulfanyl-3-fluoroaniline is Nc1ccc(Sc2ccccc2Br)c(F)c1.
What is the InChIKey of 4-(2-bromophenyl)sulfanyl-3-fluoroaniline?
The InChIKey is PAORGONZBCZYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNS/c13-9-3-1-2-4-11(9)16-12-6-5-8(15)7-10(12)14/h1-7H,15H2.
What are the key properties of 4-(2-bromophenyl)sulfanyl-3-fluoroaniline?
4-(2-bromophenyl)sulfanyl-3-fluoroaniline has a molecular weight of 298.18 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanyl-3-fluoroaniline is sourced from PubChem (CID 43345228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).