4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline

C11H14F3NO2S — CID 106705107

IUPAC4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S/c1-2-17-8-3-4-9(15)10(5-8)18-7-16-6-11(12,13)14/h3-5H,2,6-7,15H2,1H3
InChIKeyHAGSNCDHZXZWSW-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.30
Rot. Bonds6

About 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline

4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline (PubChem CID 106705107) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
PubChem CID106705107
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO2S/c1-2-17-8-3-4-9(15)10(5-8)18-7-16-6-11(12,13)14/h3-5H,2,6-7,15H2,1H3
InChIKeyHAGSNCDHZXZWSW-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
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CID 79527674
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
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6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712558
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633
4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 79148523
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 79527237
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 102616343

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline (CID 106705107) is 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline is CCOc1ccc(N)c(SCOCC(F)(F)F)c1.
What is the InChIKey of 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline?
The InChIKey is HAGSNCDHZXZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-2-17-8-3-4-9(15)10(5-8)18-7-16-6-11(12,13)14/h3-5H,2,6-7,15H2,1H3.
What are the key properties of 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline?
4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline has a molecular weight of 281.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline is sourced from PubChem (CID 106705107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).