2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline

C12H14F3NO2 — CID 61269565

IUPAC2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1OC1CCOCC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-1-2-11(10(16)7-8)18-9-3-5-17-6-4-9/h1-2,7,9H,3-6,16H2
InChIKeyCUGFNLNYUAFPDS-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.85
Rot. Bonds2

About 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline

2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline (PubChem CID 61269565) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline
PubChem CID61269565
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1OC1CCOCC1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-1-2-11(10(16)7-8)18-9-3-5-17-6-4-9/h1-2,7,9H,3-6,16H2
InChIKeyCUGFNLNYUAFPDS-UHFFFAOYSA-N
XLogP2.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline (CID 61269565) is 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline?
The InChIKey is CUGFNLNYUAFPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)8-1-2-11(10(16)7-8)18-9-3-5-17-6-4-9/h1-2,7,9H,3-6,16H2.
What are the key properties of 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline?
2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline has a molecular weight of 261.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 61269565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).