2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline

C15H14F3NOS — CID 43251160

IUPAC2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCCOc1ccccc1
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)11-6-7-14(13(19)10-11)21-9-8-20-12-4-2-1-3-5-12/h1-7,10H,8-9,19H2
InChIKeyIGYQNUAHJSJIQA-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.46
Rot. Bonds5

About 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline

2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 43251160) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID43251160
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCCOc1ccccc1
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)11-6-7-14(13(19)10-11)21-9-8-20-12-4-2-1-3-5-12/h1-7,10H,8-9,19H2
InChIKeyIGYQNUAHJSJIQA-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.46
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 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline (CID 43251160) is 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCCOc1ccccc1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is IGYQNUAHJSJIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c16-15(17,18)11-6-7-14(13(19)10-11)21-9-8-20-12-4-2-1-3-5-12/h1-7,10H,8-9,19H2.
What are the key properties of 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 313.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43251160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).