4-(2-aminoethylsulfanyl)-3-fluoroaniline

C8H11FN2S — CID 61320399

IUPAC4-(2-aminoethylsulfanyl)-3-fluoroaniline
SMILESNCCSc1ccc(N)cc1F
InChIInChI=1S/C8H11FN2S/c9-7-5-6(11)1-2-8(7)12-4-3-10/h1-2,5H,3-4,10-11H2
InChIKeySKEWBYKOBUDIIE-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.46
Rot. Bonds3

About 4-(2-aminoethylsulfanyl)-3-fluoroaniline

4-(2-aminoethylsulfanyl)-3-fluoroaniline (PubChem CID 61320399) has the molecular formula C8H11FN2S and a molecular weight of 186.26 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-3-fluoroaniline
PubChem CID61320399
Molecular FormulaC8H11FN2S
Molecular Weight186.26 g/mol
Exact Mass186.06
IUPAC Name4-(2-aminoethylsulfanyl)-3-fluoroaniline
SMILESNCCSc1ccc(N)cc1F
InChIInChI=1S/C8H11FN2S/c9-7-5-6(11)1-2-8(7)12-4-3-10/h1-2,5H,3-4,10-11H2
InChIKeySKEWBYKOBUDIIE-UHFFFAOYSA-N
XLogP1.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(2-aminoethylsulfanyl)-3-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-3-fluoroaniline?
The IUPAC name of 4-(2-aminoethylsulfanyl)-3-fluoroaniline (CID 61320399) is 4-(2-aminoethylsulfanyl)-3-fluoroaniline.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-3-fluoroaniline?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-3-fluoroaniline is NCCSc1ccc(N)cc1F.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-3-fluoroaniline?
The InChIKey is SKEWBYKOBUDIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2S/c9-7-5-6(11)1-2-8(7)12-4-3-10/h1-2,5H,3-4,10-11H2.
What are the key properties of 4-(2-aminoethylsulfanyl)-3-fluoroaniline?
4-(2-aminoethylsulfanyl)-3-fluoroaniline has a molecular weight of 186.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-3-fluoroaniline is sourced from PubChem (CID 61320399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).