4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline

C12H8BrF2NS — CID 54902494

IUPAC4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C12H8BrF2NS/c13-7-1-3-9(4-2-7)17-12-10(14)5-8(16)6-11(12)15/h1-6H,16H2
InChIKeyPJZCOBPFGYZKIH-UHFFFAOYSA-N
MW316.17 g/mol
LogP4.46
Rot. Bonds2

About 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline

4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline (PubChem CID 54902494) has the molecular formula C12H8BrF2NS and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline
PubChem CID54902494
Molecular FormulaC12H8BrF2NS
Molecular Weight316.17 g/mol
Exact Mass314.95
IUPAC Name4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline
SMILESNc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C12H8BrF2NS/c13-7-1-3-9(4-2-7)17-12-10(14)5-8(16)6-11(12)15/h1-6H,16H2
InChIKeyPJZCOBPFGYZKIH-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 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline (CID 54902494) is 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline is Nc1cc(F)c(Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline?
The InChIKey is PJZCOBPFGYZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NS/c13-7-1-3-9(4-2-7)17-12-10(14)5-8(16)6-11(12)15/h1-6H,16H2.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline?
4-(4-bromophenyl)sulfanyl-3,5-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 4-(4-bromophenyl)sulfanyl-3,5-difluoroaniline is sourced from PubChem (CID 54902494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).