4-(oxan-2-ylmethoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20190
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: c1(C(F)(F)F)c(OCC2OCCCC2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCC1CCCCO1
• InChI: InChI=1S/C13H16F3NO2/c14-13(15,16)11-7-9(17)4-5-12(11)19-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,17H2
• InChIKey: HNPAGEFDEHNJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-ylmethoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(oxan-2-ylmethoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(Tetrahydro-2H-pyran-2-ylmethoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688550
• PubChem SID: 160983497
• PubChem CID: 45075272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7102518
• LogD (pH = 7.4): 2.7274313
• Log P: 2.7276547
• Molar Refractivity: 66.051 cm^3
• Polarizability: 24.31246 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false