3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline

C12H8Cl2FNS — CID 106891289

IUPAC3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline
SMILESNc1cc(Cl)c(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C12H8Cl2FNS/c13-10-5-8(16)6-11(14)12(10)17-9-3-1-7(15)2-4-9/h1-6H,16H2
InChIKeyGCHGAYRCHVANNR-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.87
Rot. Bonds2

About 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline

3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline (PubChem CID 106891289) has the molecular formula C12H8Cl2FNS and a molecular weight of 288.17 g/mol. Its IUPAC name is 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline
PubChem CID106891289
Molecular FormulaC12H8Cl2FNS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline
SMILESNc1cc(Cl)c(Sc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C12H8Cl2FNS/c13-10-5-8(16)6-11(14)12(10)17-9-3-1-7(15)2-4-9/h1-6H,16H2
InChIKeyGCHGAYRCHVANNR-UHFFFAOYSA-N
XLogP4.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.87
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 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline?
The IUPAC name of 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline (CID 106891289) is 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline.
What is the SMILES notation for 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline?
The canonical SMILES for 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline is Nc1cc(Cl)c(Sc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline?
The InChIKey is GCHGAYRCHVANNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FNS/c13-10-5-8(16)6-11(14)12(10)17-9-3-1-7(15)2-4-9/h1-6H,16H2.
What are the key properties of 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline?
3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline has a molecular weight of 288.17 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4-fluorophenyl)sulfanylaniline is sourced from PubChem (CID 106891289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).