2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline

C11H16FNOS — CID 61303413

IUPAC2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
SMILESCCC(C)S(=O)Cc1cc(F)ccc1N
InChIInChI=1S/C11H16FNOS/c1-3-8(2)15(14)7-9-6-10(12)4-5-11(9)13/h4-6,8H,3,7,13H2,1-2H3
InChIKeyYCBWIYVJFKBRAT-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.46
Rot. Bonds4

About 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline

2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline (PubChem CID 61303413) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
PubChem CID61303413
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
SMILESCCC(C)S(=O)Cc1cc(F)ccc1N
InChIInChI=1S/C11H16FNOS/c1-3-8(2)15(14)7-9-6-10(12)4-5-11(9)13/h4-6,8H,3,7,13H2,1-2H3
InChIKeyYCBWIYVJFKBRAT-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753697
N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide
CID 61301862
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511
4-fluoro-2-propylaniline
CID 23348947
4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038
2-(cyclopentylsulfinylmethyl)-4-fluoroaniline
CID 63115418
2-(3-aminobutyl)-4-fluoroaniline
CID 105440162
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
4-fluoro-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 43443766

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline?
The IUPAC name of 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline (CID 61303413) is 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline.
What is the SMILES notation for 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline?
The canonical SMILES for 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline is CCC(C)S(=O)Cc1cc(F)ccc1N.
What is the InChIKey of 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline?
The InChIKey is YCBWIYVJFKBRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-3-8(2)15(14)7-9-6-10(12)4-5-11(9)13/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline?
2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline has a molecular weight of 229.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline is sourced from PubChem (CID 61303413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).