5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline

C15H13ClFNOS — CID 11301339

IUPAC5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline
SMILESNc1cc(/C=C/S(=O)Cc2ccc(Cl)cc2)ccc1F
InChIInChI=1S/C15H13ClFNOS/c16-13-4-1-12(2-5-13)10-20(19)8-7-11-3-6-14(17)15(18)9-11/h1-9H,10,18H2/b8-7+
InChIKeyFYVJZUICZFIENA-BQYQJAHWSA-N
MW309.79 g/mol
LogP3.98
Rot. Bonds4

About 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline

5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline (PubChem CID 11301339) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline
PubChem CID11301339
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline
SMILESNc1cc(/C=C/S(=O)Cc2ccc(Cl)cc2)ccc1F
InChIInChI=1S/C15H13ClFNOS/c16-13-4-1-12(2-5-13)10-20(19)8-7-11-3-6-14(17)15(18)9-11/h1-9H,10,18H2/b8-7+
InChIKeyFYVJZUICZFIENA-BQYQJAHWSA-N
XLogP3.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline?
The IUPAC name of 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline (CID 11301339) is 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline.
What is the SMILES notation for 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline?
The canonical SMILES for 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline is Nc1cc(/C=C/S(=O)Cc2ccc(Cl)cc2)ccc1F.
What is the InChIKey of 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline?
The InChIKey is FYVJZUICZFIENA-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-13-4-1-12(2-5-13)10-20(19)8-7-11-3-6-14(17)15(18)9-11/h1-9H,10,18H2/b8-7+.
What are the key properties of 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline?
5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline has a molecular weight of 309.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-fluoroaniline is sourced from PubChem (CID 11301339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).