4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline

C15H14FNOS — CID 54171100

IUPAC4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline
SMILESCS(=O)c1ccc(C=Cc2cc(F)ccc2N)cc1
InChIInChI=1S/C15H14FNOS/c1-19(18)14-7-3-11(4-8-14)2-5-12-10-13(16)6-9-15(12)17/h2-10H,17H2,1H3
InChIKeyOVCAVLZWRPTBRX-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.32
Rot. Bonds3

About 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline

4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline (PubChem CID 54171100) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline
PubChem CID54171100
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline
SMILESCS(=O)c1ccc(C=Cc2cc(F)ccc2N)cc1
InChIInChI=1S/C15H14FNOS/c1-19(18)14-7-3-11(4-8-14)2-5-12-10-13(16)6-9-15(12)17/h2-10H,17H2,1H3
InChIKeyOVCAVLZWRPTBRX-UHFFFAOYSA-N
XLogP3.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline?
The IUPAC name of 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline (CID 54171100) is 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline.
What is the SMILES notation for 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline?
The canonical SMILES for 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline is CS(=O)c1ccc(C=Cc2cc(F)ccc2N)cc1.
What is the InChIKey of 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline?
The InChIKey is OVCAVLZWRPTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c1-19(18)14-7-3-11(4-8-14)2-5-12-10-13(16)6-9-15(12)17/h2-10H,17H2,1H3.
What are the key properties of 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline?
4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline has a molecular weight of 275.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(4-methylsulfinylphenyl)ethenyl]aniline is sourced from PubChem (CID 54171100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).