N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline

C₁₄H₂₀F₃NO₃S — CID 172535789

About N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline

N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 172535789) has the molecular formula C₁₄H₂₀F₃NO₃S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
• PubChem CID: 172535789
• Molecular Formula: C₁₄H₂₀F₃NO₃S
• Molecular Weight: 339.38 g/mol
• Exact Mass: 339.11
• IUPAC Name: N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
• SMILES: CC(C)(C)CNc1ccc(S(C)(=O)=O)cc1OCC(F)(F)F
• InChI: InChI=1S/C14H20F3NO3S/c1-13(2,3)8-18-11-6-5-10(22(4,19)20)7-12(11)21-9-14(15,16)17/h5-7,18H,8-9H2,1-4H3
• InChIKey: PEKREOXDGYVDIX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.38
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?

The IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline (CID 172535789) is N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline.

What is the SMILES notation for N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?

The canonical SMILES for N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline is CC(C)(C)CNc1ccc(S(C)(=O)=O)cc1OCC(F)(F)F.

What is the InChIKey of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?

The InChIKey is PEKREOXDGYVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c1-13(2,3)8-18-11-6-5-10(22(4,19)20)7-12(11)21-9-14(15,16)17/h5-7,18H,8-9H2,1-4H3.

What are the key properties of N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline?

N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 339.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 172535789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172535789 — identifiers, structure, computed properties (public domain)

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