3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline

C14H14FNOS — CID 43303859

IUPAC3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)cc2F)cc1
InChIInChI=1S/C14H14FNOS/c1-17-12-5-2-10(3-6-12)9-18-14-7-4-11(16)8-13(14)15/h2-8H,9,16H2,1H3
InChIKeyUPMUTAAZFDGNMG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.71
Rot. Bonds4

About 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline

3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 43303859) has the molecular formula C14H14FNOS and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
PubChem CID43303859
Molecular FormulaC14H14FNOS
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)cc2F)cc1
InChIInChI=1S/C14H14FNOS/c1-17-12-5-2-10(3-6-12)9-18-14-7-4-11(16)8-13(14)15/h2-8H,9,16H2,1H3
InChIKeyUPMUTAAZFDGNMG-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]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 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline (CID 43303859) is 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(CSc2ccc(N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is UPMUTAAZFDGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS/c1-17-12-5-2-10(3-6-12)9-18-14-7-4-11(16)8-13(14)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline?
3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 263.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43303859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).