4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline

C15H16FNOS — CID 81192692

IUPAC4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
SMILESCc1ccc(CS(=O)c2ccc(N)cc2F)cc1C
InChIInChI=1S/C15H16FNOS/c1-10-3-4-12(7-11(10)2)9-19(18)15-6-5-13(17)8-14(15)16/h3-8H,9,17H2,1-2H3
InChIKeyKEYRGWAHPRLAHE-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.33
Rot. Bonds3

About 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline

4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline (PubChem CID 81192692) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
PubChem CID81192692
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
SMILESCc1ccc(CS(=O)c2ccc(N)cc2F)cc1C
InChIInChI=1S/C15H16FNOS/c1-10-3-4-12(7-11(10)2)9-19(18)15-6-5-13(17)8-14(15)16/h3-8H,9,17H2,1-2H3
InChIKeyKEYRGWAHPRLAHE-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.33
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

3-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184314
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
4-benzylsulfinyl-3-methylaniline
CID 81191892
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
1-[(2-fluorophenyl)sulfinylmethyl]-3,5-dimethylbenzene
CID 63791578

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline?
The IUPAC name of 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline (CID 81192692) is 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline is Cc1ccc(CS(=O)c2ccc(N)cc2F)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline?
The InChIKey is KEYRGWAHPRLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-10-3-4-12(7-11(10)2)9-19(18)15-6-5-13(17)8-14(15)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline?
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline has a molecular weight of 277.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline is sourced from PubChem (CID 81192692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).