3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline

C12H18FNOS — CID 107753733

IUPAC3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(2)9(3)16(15)7-10-4-5-11(14)6-12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyUHJGTDITOKORPM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.70
Rot. Bonds4

About 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline

3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline (PubChem CID 107753733) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline
PubChem CID107753733
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(2)9(3)16(15)7-10-4-5-11(14)6-12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyUHJGTDITOKORPM-UHFFFAOYSA-N
XLogP2.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-(2-methylpropylsulfinylmethyl)aniline
CID 64768318
4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753720
4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753697
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
CID 107751556
carbon dioxide;4-ethyl-3-fluoroaniline
CID 158926193
3-[(4-bromo-2-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195009
3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 64769432
4-(2,2-dimethylpropyl)-3-fluoroaniline
CID 121316201
4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 64768903
3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
CID 64770636
4-amino-2-fluoro-1-[(sulfinoamino)methyl]benzene
CID 69117152

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline (CID 107753733) is 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline is CC(C)C(C)S(=O)Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The InChIKey is UHJGTDITOKORPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-8(2)9(3)16(15)7-10-4-5-11(14)6-12(10)13/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline?
3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline has a molecular weight of 243.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 107753733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).