2-fluoro-4-(4-phenylbutylsulfinyl)aniline

C16H18FNOS — CID 114335094

IUPAC2-fluoro-4-(4-phenylbutylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCCc2ccccc2)cc1F
InChIInChI=1S/C16H18FNOS/c17-15-12-14(9-10-16(15)18)20(19)11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,18H2
InChIKeyLXOZVQZJFJKWNG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.54
Rot. Bonds6

About 2-fluoro-4-(4-phenylbutylsulfinyl)aniline

2-fluoro-4-(4-phenylbutylsulfinyl)aniline (PubChem CID 114335094) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-fluoro-4-(4-phenylbutylsulfinyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(4-phenylbutylsulfinyl)aniline
PubChem CID114335094
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-fluoro-4-(4-phenylbutylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCCc2ccccc2)cc1F
InChIInChI=1S/C16H18FNOS/c17-15-12-14(9-10-16(15)18)20(19)11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,18H2
InChIKeyLXOZVQZJFJKWNG-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-phenylbutylsulfinyl)aniline?
The IUPAC name of 2-fluoro-4-(4-phenylbutylsulfinyl)aniline (CID 114335094) is 2-fluoro-4-(4-phenylbutylsulfinyl)aniline.
What is the SMILES notation for 2-fluoro-4-(4-phenylbutylsulfinyl)aniline?
The canonical SMILES for 2-fluoro-4-(4-phenylbutylsulfinyl)aniline is Nc1ccc(S(=O)CCCCc2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-4-(4-phenylbutylsulfinyl)aniline?
The InChIKey is LXOZVQZJFJKWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c17-15-12-14(9-10-16(15)18)20(19)11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,18H2.
What are the key properties of 2-fluoro-4-(4-phenylbutylsulfinyl)aniline?
2-fluoro-4-(4-phenylbutylsulfinyl)aniline has a molecular weight of 291.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-phenylbutylsulfinyl)aniline is sourced from PubChem (CID 114335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).