2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

C11H14F3NOS — CID 79147244

IUPAC2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESCc1cccc(SCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H14F3NOS/c1-8-3-2-4-9(10(8)15)17-6-5-16-7-11(12,13)14/h2-4H,5-7,15H2,1H3
InChIKeyAHOWBEKPTYXUPR-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.25
Rot. Bonds5

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

2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (PubChem CID 79147244) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
PubChem CID79147244
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESCc1cccc(SCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H14F3NOS/c1-8-3-2-4-9(10(8)15)17-6-5-16-7-11(12,13)14/h2-4H,5-7,15H2,1H3
InChIKeyAHOWBEKPTYXUPR-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.25
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'}

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Related Compounds

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CID 20072306
4-Propan-2-ylsulfanyl-2-(trifluoromethyl)aniline
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2-Thiomethyl-4-trifluormethylaniline
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4-Propylsulfanyl-2-(trifluoromethyl)aniline
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2,4-Dimethyl-6-(trifluoromethylsulfanyl)aniline
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4-Prop-2-enylsulfanyl-2-(trifluoromethyl)aniline
CID 70560666
2-Methyl-6-((trifluoromethyl)thio)aniline
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2-Ethenylsulfanyl-6-ethyl-3-fluoroaniline
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The IUPAC name of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (CID 79147244) is 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is Cc1cccc(SCCOCC(F)(F)F)c1N.
What is the InChIKey of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The InChIKey is AHOWBEKPTYXUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c1-8-3-2-4-9(10(8)15)17-6-5-16-7-11(12,13)14/h2-4H,5-7,15H2,1H3.
What are the key properties of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline has a molecular weight of 265.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79147244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).