2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline

C12H8BrF2NS — CID 55119717

IUPAC2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1Sc1cccc(Br)c1
InChIInChI=1S/C12H8BrF2NS/c13-7-2-1-3-8(6-7)17-12-10(16)5-4-9(14)11(12)15/h1-6H,16H2
InChIKeyWHLANIANYNVBDI-UHFFFAOYSA-N
MW316.17 g/mol
LogP4.46
Rot. Bonds2

About 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline

2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline (PubChem CID 55119717) has the molecular formula C12H8BrF2NS and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline
PubChem CID55119717
Molecular FormulaC12H8BrF2NS
Molecular Weight316.17 g/mol
Exact Mass314.95
IUPAC Name2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1Sc1cccc(Br)c1
InChIInChI=1S/C12H8BrF2NS/c13-7-2-1-3-8(6-7)17-12-10(16)5-4-9(14)11(12)15/h1-6H,16H2
InChIKeyWHLANIANYNVBDI-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 54.46
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 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline (CID 55119717) is 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline is Nc1ccc(F)c(F)c1Sc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline?
The InChIKey is WHLANIANYNVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NS/c13-7-2-1-3-8(6-7)17-12-10(16)5-4-9(14)11(12)15/h1-6H,16H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline?
2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline has a molecular weight of 316.17 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-3,4-difluoroaniline is sourced from PubChem (CID 55119717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).