2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline

C14H13F3N2OS — CID 43366312

IUPAC2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline
SMILESNc1ccccc1OCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2OS/c15-14(16,17)10-5-6-13(19-9-10)21-8-7-20-12-4-2-1-3-11(12)18/h1-6,9H,7-8,18H2
InChIKeyOMMVFXCLXINGRT-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline

2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline (PubChem CID 43366312) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline.

Molecular Properties

Compound Name2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline
PubChem CID43366312
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline
SMILESNc1ccccc1OCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2OS/c15-14(16,17)10-5-6-13(19-9-10)21-8-7-20-12-4-2-1-3-11(12)18/h1-6,9H,7-8,18H2
InChIKeyOMMVFXCLXINGRT-UHFFFAOYSA-N
XLogP3.85
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline?
The IUPAC name of 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline (CID 43366312) is 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline.
What is the SMILES notation for 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline?
The canonical SMILES for 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline is Nc1ccccc1OCCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline?
The InChIKey is OMMVFXCLXINGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c15-14(16,17)10-5-6-13(19-9-10)21-8-7-20-12-4-2-1-3-11(12)18/h1-6,9H,7-8,18H2.
What are the key properties of 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline?
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline has a molecular weight of 314.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline is sourced from PubChem (CID 43366312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).