4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline

C11H14F3NO4S — CID 81174673

IUPAC4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCOC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO4S/c1-2-18-8-3-4-9(15)10(7-8)20(16,17)6-5-19-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyYUBBKQQGQGMPIH-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.98
Rot. Bonds6

About 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline

4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline (PubChem CID 81174673) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
PubChem CID81174673
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCOC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO4S/c1-2-18-8-3-4-9(15)10(7-8)20(16,17)6-5-19-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyYUBBKQQGQGMPIH-UHFFFAOYSA-N
XLogP1.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
4-ethoxy-2-(3-methylbutylsulfonyl)aniline
CID 81175786
6-(2-amino-5-ethoxyphenyl)sulfonylhexan-1-ol
CID 107707390
4-ethoxy-2-(ethoxymethylsulfonyl)aniline
CID 81174679
4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
CID 81174676
2-(2-amino-5-ethoxyphenyl)sulfonylacetamide
CID 81176156
4-ethoxy-2-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
CID 81175150
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
CID 112592654
2-(2-amino-5-ethoxyphenyl)sulfonyl-N-ethylacetamide
CID 81175054
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The IUPAC name of 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline (CID 81174673) is 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The canonical SMILES for 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline is CCOc1ccc(N)c(S(=O)(=O)CCOC(F)(F)F)c1.
What is the InChIKey of 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The InChIKey is YUBBKQQGQGMPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-2-18-8-3-4-9(15)10(7-8)20(16,17)6-5-19-11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline has a molecular weight of 313.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 81174673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).