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

C12H7Cl2F2NS — CID 106891312

IUPAC3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline
SMILESNc1cc(Cl)c(Sc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C12H7Cl2F2NS/c13-8-3-6(17)4-9(14)12(8)18-7-1-2-10(15)11(16)5-7/h1-5H,17H2
InChIKeyJAGXQNXRTCWZON-UHFFFAOYSA-N
MW306.16 g/mol
LogP5.01
Rot. Bonds2

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

3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline (PubChem CID 106891312) has the molecular formula C12H7Cl2F2NS and a molecular weight of 306.16 g/mol. Its IUPAC name is 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline
PubChem CID106891312
Molecular FormulaC12H7Cl2F2NS
Molecular Weight306.16 g/mol
Exact Mass304.96
IUPAC Name3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline
SMILESNc1cc(Cl)c(Sc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C12H7Cl2F2NS/c13-8-3-6(17)4-9(14)12(8)18-7-1-2-10(15)11(16)5-7/h1-5H,17H2
InChIKeyJAGXQNXRTCWZON-UHFFFAOYSA-N
XLogP5.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.16
LogP ≤ 55.01
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-(3,4-difluorophenyl)sulfanylaniline?
The IUPAC name of 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline (CID 106891312) is 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline.
What is the SMILES notation for 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline?
The canonical SMILES for 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline is Nc1cc(Cl)c(Sc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline?
The InChIKey is JAGXQNXRTCWZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F2NS/c13-8-3-6(17)4-9(14)12(8)18-7-1-2-10(15)11(16)5-7/h1-5H,17H2.
What are the key properties of 3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline?
3,5-dichloro-4-(3,4-difluorophenyl)sulfanylaniline has a molecular weight of 306.16 g/mol, XLogP of 5.01, 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-(3,4-difluorophenyl)sulfanylaniline is sourced from PubChem (CID 106891312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).