3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline

C14H13FN2O4S — CID 7779027

IUPAC3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H13FN2O4S/c1-9-3-4-10(7-12(9)15)16-13-6-5-11(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3
InChIKeyRWIMCAOYCPSJCF-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.19
Rot. Bonds4

About 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline

3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline (PubChem CID 7779027) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
PubChem CID7779027
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
SMILESCc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H13FN2O4S/c1-9-3-4-10(7-12(9)15)16-13-6-5-11(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3
InChIKeyRWIMCAOYCPSJCF-UHFFFAOYSA-N
XLogP3.19
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The IUPAC name of 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline (CID 7779027) is 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline.
What is the SMILES notation for 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The canonical SMILES for 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline is Cc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
The InChIKey is RWIMCAOYCPSJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-9-3-4-10(7-12(9)15)16-13-6-5-11(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3.
What are the key properties of 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline?
3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline has a molecular weight of 324.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline is sourced from PubChem (CID 7779027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).