4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline

C12H19FN2S — CID 43303826

IUPAC4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline
SMILESCCN(CC)CCSc1ccc(N)cc1F
InChIInChI=1S/C12H19FN2S/c1-3-15(4-2)7-8-16-12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyLRVMYIARVQZMDL-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.84
Rot. Bonds6

About 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline

4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline (PubChem CID 43303826) has the molecular formula C12H19FN2S and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline
PubChem CID43303826
Molecular FormulaC12H19FN2S
Molecular Weight242.36 g/mol
Exact Mass242.13
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline
SMILESCCN(CC)CCSc1ccc(N)cc1F
InChIInChI=1S/C12H19FN2S/c1-3-15(4-2)7-8-16-12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyLRVMYIARVQZMDL-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(diethylamino)ethylsulfanyl]-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-(diethylamino)ethylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline (CID 43303826) is 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline is CCN(CC)CCSc1ccc(N)cc1F.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline?
The InChIKey is LRVMYIARVQZMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2S/c1-3-15(4-2)7-8-16-12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline?
4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline has a molecular weight of 242.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).