3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

C11H14F3NOS — CID 54962377

IUPAC3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCCOCC(F)(F)F
InChIInChI=1S/C11H14F3NOS/c1-8-6-9(15)2-3-10(8)17-5-4-16-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
InChIKeyLMPNHXWSFNUBLX-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.25
Rot. Bonds5

About 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (PubChem CID 54962377) has the molecular formula C11H14F3NOS and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
PubChem CID54962377
Molecular FormulaC11H14F3NOS
Molecular Weight265.30 g/mol
Exact Mass265.07
IUPAC Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCCOCC(F)(F)F
InChIInChI=1S/C11H14F3NOS/c1-8-6-9(15)2-3-10(8)17-5-4-16-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3
InChIKeyLMPNHXWSFNUBLX-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (CID 54962377) is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is Cc1cc(N)ccc1SCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The InChIKey is LMPNHXWSFNUBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NOS/c1-8-6-9(15)2-3-10(8)17-5-4-16-7-11(12,13)14/h2-3,6H,4-5,7,15H2,1H3.
What are the key properties of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
3-methyl-4-[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 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 54962377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).