4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline

C10H12F3NO3S — CID 106706719

IUPAC4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
SMILESCc1ccc(N)c(S(=O)(=O)COCC(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c1-7-2-3-8(14)9(4-7)18(15,16)6-17-5-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyPXJIDCLDQSLKHC-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.89
Rot. Bonds4

About 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline

4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline (PubChem CID 106706719) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
PubChem CID106706719
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
SMILESCc1ccc(N)c(S(=O)(=O)COCC(F)(F)F)c1
InChIInChI=1S/C10H12F3NO3S/c1-7-2-3-8(14)9(4-7)18(15,16)6-17-5-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyPXJIDCLDQSLKHC-UHFFFAOYSA-N
XLogP1.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline (CID 106706719) is 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline is Cc1ccc(N)c(S(=O)(=O)COCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline?
The InChIKey is PXJIDCLDQSLKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-7-2-3-8(14)9(4-7)18(15,16)6-17-5-10(11,12)13/h2-4H,5-6,14H2,1H3.
What are the key properties of 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline?
4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline has a molecular weight of 283.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline is sourced from PubChem (CID 106706719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).