2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline

C14H13F2NO2S — CID 81187654

IUPAC2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline
SMILESCc1cccc(S(=O)(=O)Cc2cc(F)ccc2F)c1N
InChIInChI=1S/C14H13F2NO2S/c1-9-3-2-4-13(14(9)17)20(18,19)8-10-7-11(15)5-6-12(10)16/h2-7H,8,17H2,1H3
InChIKeyTURABKPVJNFKEW-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.83
Rot. Bonds3

About 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline

2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline (PubChem CID 81187654) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline
PubChem CID81187654
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline
SMILESCc1cccc(S(=O)(=O)Cc2cc(F)ccc2F)c1N
InChIInChI=1S/C14H13F2NO2S/c1-9-3-2-4-13(14(9)17)20(18,19)8-10-7-11(15)5-6-12(10)16/h2-7H,8,17H2,1H3
InChIKeyTURABKPVJNFKEW-UHFFFAOYSA-N
XLogP2.83
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(2-methylphenyl)sulfonylmethyl]aniline
CID 64769198
2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
CID 106871028
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
4-fluoro-1-[(2-fluorophenyl)sulfonylmethyl]-2-methylbenzene
CID 114349484
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
2-[(2-methoxy-3-pyridinyl)methylsulfonyl]-6-methylaniline
CID 81189637
(2,5-difluorophenyl)methanesulfonyl fluoride
CID 138392013
2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
CID 115992748
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline
CID 81188835
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
CID 114350191

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline?
The IUPAC name of 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline (CID 81187654) is 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline is Cc1cccc(S(=O)(=O)Cc2cc(F)ccc2F)c1N.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline?
The InChIKey is TURABKPVJNFKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-9-3-2-4-13(14(9)17)20(18,19)8-10-7-11(15)5-6-12(10)16/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline?
2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline has a molecular weight of 297.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline is sourced from PubChem (CID 81187654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).