4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

C17H18FNS — CID 79147734

IUPAC4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCC1CCCc2ccccc21
InChIInChI=1S/C17H18FNS/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2
InChIKeyZYBLCQLTBMKSMA-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.62
Rot. Bonds3

About 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (PubChem CID 79147734) has the molecular formula C17H18FNS and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
PubChem CID79147734
Molecular FormulaC17H18FNS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Name4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCC1CCCc2ccccc21
InChIInChI=1S/C17H18FNS/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2
InChIKeyZYBLCQLTBMKSMA-UHFFFAOYSA-N
XLogP4.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline 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-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The IUPAC name of 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (CID 79147734) is 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is Nc1ccc(F)cc1SCC1CCCc2ccccc21.
What is the InChIKey of 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The InChIKey is ZYBLCQLTBMKSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNS/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2.
What are the key properties of 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline has a molecular weight of 287.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79147734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).