2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline

C15H16FNOS — CID 105376353

IUPAC2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)c(S(=O)Cc2cc(F)ccc2C)c1
InChIInChI=1S/C15H16FNOS/c1-10-3-6-14(17)15(7-10)19(18)9-12-8-13(16)5-4-11(12)2/h3-8H,9,17H2,1-2H3
InChIKeyHEMPHHINNDLGFW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.33
Rot. Bonds3

About 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline

2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline (PubChem CID 105376353) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
PubChem CID105376353
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)c(S(=O)Cc2cc(F)ccc2C)c1
InChIInChI=1S/C15H16FNOS/c1-10-3-6-14(17)15(7-10)19(18)9-12-8-13(16)5-4-11(12)2/h3-8H,9,17H2,1-2H3
InChIKeyHEMPHHINNDLGFW-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

2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
4-methyl-2-(2,2,2-trifluoroethylsulfinyl)aniline
CID 81182795
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
4-fluoro-2-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651614
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline (CID 105376353) is 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline is Cc1ccc(N)c(S(=O)Cc2cc(F)ccc2C)c1.
What is the InChIKey of 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is HEMPHHINNDLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-10-3-6-14(17)15(7-10)19(18)9-12-8-13(16)5-4-11(12)2/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline?
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline 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 2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 105376353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).