4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline

C13H21FN2OS — CID 107260210

IUPAC4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline
SMILESCCN(CC)CCSc1cc(OC)c(N)cc1F
InChIInChI=1S/C13H21FN2OS/c1-4-16(5-2)6-7-18-13-9-12(17-3)11(15)8-10(13)14/h8-9H,4-7,15H2,1-3H3
InChIKeyXXAJOPSCAAWCLC-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.85
Rot. Bonds7

About 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline

4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline (PubChem CID 107260210) has the molecular formula C13H21FN2OS and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline
PubChem CID107260210
Molecular FormulaC13H21FN2OS
Molecular Weight272.39 g/mol
Exact Mass272.14
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline
SMILESCCN(CC)CCSc1cc(OC)c(N)cc1F
InChIInChI=1S/C13H21FN2OS/c1-4-16(5-2)6-7-18-13-9-12(17-3)11(15)8-10(13)14/h8-9H,4-7,15H2,1-3H3
InChIKeyXXAJOPSCAAWCLC-UHFFFAOYSA-N
XLogP2.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline 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]-5-fluoro-2-methoxyaniline?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline (CID 107260210) is 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline is CCN(CC)CCSc1cc(OC)c(N)cc1F.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline?
The InChIKey is XXAJOPSCAAWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2OS/c1-4-16(5-2)6-7-18-13-9-12(17-3)11(15)8-10(13)14/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline?
4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline has a molecular weight of 272.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 107260210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).