3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline

C11H14FNOS — CID 81182349

IUPAC3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CCC2CC2)c1
InChIInChI=1S/C11H14FNOS/c12-9-5-10(13)7-11(6-9)15(14)4-3-8-1-2-8/h5-8H,1-4,13H2
InChIKeyGIJMFQIYBDQTAS-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.32
Rot. Bonds4

About 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline

3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline (PubChem CID 81182349) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline
PubChem CID81182349
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CCC2CC2)c1
InChIInChI=1S/C11H14FNOS/c12-9-5-10(13)7-11(6-9)15(14)4-3-8-1-2-8/h5-8H,1-4,13H2
InChIKeyGIJMFQIYBDQTAS-UHFFFAOYSA-N
XLogP2.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.32
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 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline?
The IUPAC name of 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline (CID 81182349) is 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline.
What is the SMILES notation for 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline?
The canonical SMILES for 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline is Nc1cc(F)cc(S(=O)CCC2CC2)c1.
What is the InChIKey of 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline?
The InChIKey is GIJMFQIYBDQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c12-9-5-10(13)7-11(6-9)15(14)4-3-8-1-2-8/h5-8H,1-4,13H2.
What are the key properties of 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline?
3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline has a molecular weight of 227.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline is sourced from PubChem (CID 81182349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).