3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline

C10H12F3NO2S — CID 106706700

IUPAC3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)COCC(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-7-4-8(14)2-3-9(7)17(15)6-16-5-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyBSEGLUUGZSUZIY-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.22
Rot. Bonds4

About 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline

3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline (PubChem CID 106706700) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline
PubChem CID106706700
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)COCC(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-7-4-8(14)2-3-9(7)17(15)6-16-5-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyBSEGLUUGZSUZIY-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline (CID 106706700) is 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline is Cc1cc(N)ccc1S(=O)COCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline?
The InChIKey is BSEGLUUGZSUZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-7-4-8(14)2-3-9(7)17(15)6-16-5-10(11,12)13/h2-4H,5-6,14H2,1H3.
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline?
3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline has a molecular weight of 267.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline is sourced from PubChem (CID 106706700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).