4-(2-cyclohexylethoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20173
• Molecular Formular: C15H20F3NO
• Molecular Mass: 287.3206096
• Monoisotopic Mass: 287.14969893
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCC1CCCCC1
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCCC1CCCCC1
• InChI: InChI=1S/C15H20F3NO/c16-15(17,18)13-10-12(19)6-7-14(13)20-9-8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9,19H2
• InChIKey: ZGTZVHHARMADMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclohexylethoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2-cyclohexylethoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(2-Cyclohexylethoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687493
• PubChem SID: 160983480
• PubChem CID: 26189745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3269167
• LogD (pH = 7.4): 4.3451576
• Log P: 4.345395
• Molar Refractivity: 73.6183 cm^3
• Polarizability: 27.181417 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false