3-fluoro-5-(4-fluorophenyl)sulfanylaniline

C12H9F2NS — CID 60876908

IUPAC3-fluoro-5-(4-fluorophenyl)sulfanylaniline
SMILESNc1cc(F)cc(Sc2ccc(F)cc2)c1
InChIInChI=1S/C12H9F2NS/c13-8-1-3-11(4-2-8)16-12-6-9(14)5-10(15)7-12/h1-7H,15H2
InChIKeyDTXCPJKVRANQHQ-UHFFFAOYSA-N
MW237.27 g/mol
LogP3.70
Rot. Bonds2

About 3-fluoro-5-(4-fluorophenyl)sulfanylaniline

3-fluoro-5-(4-fluorophenyl)sulfanylaniline (PubChem CID 60876908) has the molecular formula C12H9F2NS and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-fluoro-5-(4-fluorophenyl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-5-(4-fluorophenyl)sulfanylaniline
PubChem CID60876908
Molecular FormulaC12H9F2NS
Molecular Weight237.27 g/mol
Exact Mass237.04
IUPAC Name3-fluoro-5-(4-fluorophenyl)sulfanylaniline
SMILESNc1cc(F)cc(Sc2ccc(F)cc2)c1
InChIInChI=1S/C12H9F2NS/c13-8-1-3-11(4-2-8)16-12-6-9(14)5-10(15)7-12/h1-7H,15H2
InChIKeyDTXCPJKVRANQHQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.70
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-fluoro-5-(4-fluorophenyl)sulfanylaniline?
The IUPAC name of 3-fluoro-5-(4-fluorophenyl)sulfanylaniline (CID 60876908) is 3-fluoro-5-(4-fluorophenyl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-5-(4-fluorophenyl)sulfanylaniline?
The canonical SMILES for 3-fluoro-5-(4-fluorophenyl)sulfanylaniline is Nc1cc(F)cc(Sc2ccc(F)cc2)c1.
What is the InChIKey of 3-fluoro-5-(4-fluorophenyl)sulfanylaniline?
The InChIKey is DTXCPJKVRANQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NS/c13-8-1-3-11(4-2-8)16-12-6-9(14)5-10(15)7-12/h1-7H,15H2.
What are the key properties of 3-fluoro-5-(4-fluorophenyl)sulfanylaniline?
3-fluoro-5-(4-fluorophenyl)sulfanylaniline has a molecular weight of 237.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-fluorophenyl)sulfanylaniline is sourced from PubChem (CID 60876908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).