N-[2-(4-ethylphenoxy)propyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 28792
• Molecular Formular: C18H20F3NO
• Molecular Mass: 323.3527096
• Monoisotopic Mass: 323.14969893
• SMILES: C(c1cc(NCC(Oc2ccc(cc2)CC)C)ccc1)(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)OC(CNc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3NO/c1-3-14-7-9-17(10-8-14)23-13(2)12-22-16-6-4-5-15(11-16)18(19,20)21/h4-11,13,22H,3,12H2,1-2H3
• InChIKey: BFKQZQQMCBHYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylphenoxy)propyl]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[2-(4-ethylphenoxy)propyl]-3-(trifluoromethyl)aniline
• Synonyms: N-[2-(4-Ethylphenoxy)propyl]-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD10687505
• PubChem SID: 160992099
• PubChem CID: 46736140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.335964
• LogD (pH = 7.4): 5.3424044
• Log P: 5.3424873
• Molar Refractivity: 86.8387 cm^3
• Polarizability: 31.831102 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false