4-(cyclohexylmethoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20172
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: c1(C(F)(F)F)c(OCC2CCCCC2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCC1CCCCC1
• InChI: InChI=1S/C14H18F3NO/c15-14(16,17)12-8-11(18)6-7-13(12)19-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,18H2
• InChIKey: NAARRDYZUMTXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(cyclohexylmethoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(Cyclohexylmethoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687506
• PubChem SID: 160983479
• PubChem CID: 26189744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9588711
• LogD (pH = 7.4): 3.978524
• Log P: 3.9787803
• Molar Refractivity: 68.9403 cm^3
• Polarizability: 25.362402 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