4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)aniline

• ChemBase ID: 20180
• Molecular Formular: C12H17F3N2O
• Molecular Mass: 262.2713896
• Monoisotopic Mass: 262.12929783
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1C(F)(F)F)N)C
• InChI: InChI=1S/C12H17F3N2O/c1-17(2)6-3-7-18-11-5-4-9(16)8-10(11)12(13,14)15/h4-5,8H,3,6-7,16H2,1-2H3
• InChIKey: XOSZHPCKXMQHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)aniline
• Synonyms: N-{3-[4-Amino-2-(trifluoromethyl)phenoxy]propyl}-N,N-dimethylamine

Database IDs

• CAS Number: 946740-42-7
• MDL Number: MFCD08686851
• PubChem SID: 160983487
• PubChem CID: 26189753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3830193
• LogD (pH = 7.4): 0.08991683
• Log P: 1.9431013
• Molar Refractivity: 66.0798 cm^3
• Polarizability: 23.957775 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false