3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline

C11H16FNOS — CID 64768318

IUPAC3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline
SMILESCC(C)CS(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C11H16FNOS/c1-8(2)6-15(14)7-9-3-4-10(13)5-11(9)12/h3-5,8H,6-7,13H2,1-2H3
InChIKeyXYSHUDDDZQCRHX-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.31
Rot. Bonds4

About 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline

3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline (PubChem CID 64768318) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline
PubChem CID64768318
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline
SMILESCC(C)CS(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C11H16FNOS/c1-8(2)6-15(14)7-9-3-4-10(13)5-11(9)12/h3-5,8H,6-7,13H2,1-2H3
InChIKeyXYSHUDDDZQCRHX-UHFFFAOYSA-N
XLogP2.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.31
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-fluoro-4-(2-methylpropylsulfinylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline (CID 64768318) is 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline is CC(C)CS(=O)Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline?
The InChIKey is XYSHUDDDZQCRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-8(2)6-15(14)7-9-3-4-10(13)5-11(9)12/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline?
3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline has a molecular weight of 229.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline is sourced from PubChem (CID 64768318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).