2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline

C12H16F3NO2S — CID 81187647

IUPAC2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
SMILESCc1cccc(S(=O)CCCOCC(F)(F)F)c1N
InChIInChI=1S/C12H16F3NO2S/c1-9-4-2-5-10(11(9)16)19(17)7-3-6-18-8-12(13,14)15/h2,4-5H,3,6-8,16H2,1H3
InChIKeyUORJSXNVGBXHIY-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.65
Rot. Bonds6

About 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline

2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline (PubChem CID 81187647) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
PubChem CID81187647
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
SMILESCc1cccc(S(=O)CCCOCC(F)(F)F)c1N
InChIInChI=1S/C12H16F3NO2S/c1-9-4-2-5-10(11(9)16)19(17)7-3-6-18-8-12(13,14)15/h2,4-5H,3,6-8,16H2,1H3
InChIKeyUORJSXNVGBXHIY-UHFFFAOYSA-N
XLogP2.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 21396761
CID 21396761
CID 24693542
CID 24693542
CID 79018289
CID 79018289
CID 154131882
CID 154131882
CID 174334517
CID 174334517
CID 43134963
CID 43134963
CID 43251136
CID 43251136
CID 43445993
CID 43445993
CID 43618261
CID 43618261
CID 54936073
CID 54936073
CID 54957753
CID 54957753
CID 54961914
CID 54961914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The IUPAC name of 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline (CID 81187647) is 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline.
What is the SMILES notation for 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The canonical SMILES for 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline is Cc1cccc(S(=O)CCCOCC(F)(F)F)c1N.
What is the InChIKey of 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
The InChIKey is UORJSXNVGBXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-9-4-2-5-10(11(9)16)19(17)7-3-6-18-8-12(13,14)15/h2,4-5H,3,6-8,16H2,1H3.
What are the key properties of 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline?
2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline has a molecular weight of 295.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline is sourced from PubChem (CID 81187647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).