2-(cyclohexylmethoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19713
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: C(c1cc(c(OCC2CCCCC2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1OCC1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO/c15-14(16,17)11-6-7-13(12(18)8-11)19-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,18H2
• InChIKey: XGNCPEGHVOTZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylmethoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(cyclohexylmethoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(Cyclohexylmethoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687504
• PubChem SID: 160983020
• PubChem CID: 19627073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.975134
• LogD (pH = 7.4): 3.9787343
• Log P: 3.9787803
• Molar Refractivity: 68.9403 cm^3
• Polarizability: 25.363613 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false