3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline

C12H10F2N2S — CID 54104178

IUPAC3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline
SMILESNc1cc(F)cc(Sc2cc(N)cc(F)c2)c1
InChIInChI=1S/C12H10F2N2S/c13-7-1-9(15)5-11(3-7)17-12-4-8(14)2-10(16)6-12/h1-6H,15-16H2
InChIKeyNCOTUFPICSOAGQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.28
Rot. Bonds2

About 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline

3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline (PubChem CID 54104178) has the molecular formula C12H10F2N2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline
PubChem CID54104178
Molecular FormulaC12H10F2N2S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline
SMILESNc1cc(F)cc(Sc2cc(N)cc(F)c2)c1
InChIInChI=1S/C12H10F2N2S/c13-7-1-9(15)5-11(3-7)17-12-4-8(14)2-10(16)6-12/h1-6H,15-16H2
InChIKeyNCOTUFPICSOAGQ-UHFFFAOYSA-N
XLogP3.28
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline?
The IUPAC name of 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline (CID 54104178) is 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline.
What is the SMILES notation for 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline?
The canonical SMILES for 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline is Nc1cc(F)cc(Sc2cc(N)cc(F)c2)c1.
What is the InChIKey of 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline?
The InChIKey is NCOTUFPICSOAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2S/c13-7-1-9(15)5-11(3-7)17-12-4-8(14)2-10(16)6-12/h1-6H,15-16H2.
What are the key properties of 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline?
3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline has a molecular weight of 252.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-fluorophenyl)sulfanyl-5-fluoroaniline is sourced from PubChem (CID 54104178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).