ethyl({5-[4-(trifluoromethyl)phenyl]furan-2-yl}methyl)amine

• ChemBase ID: 262386
• Molecular Formular: C14H14F3NO
• Molecular Mass: 269.2622696
• Monoisotopic Mass: 269.10274873
• SMILES: c1(oc(cc1)CNCC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCNCc1ccc(o1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H14F3NO/c1-2-18-9-12-7-8-13(19-12)10-3-5-11(6-4-10)14(15,16)17/h3-8,18H,2,9H2,1H3
• InChIKey: AVOAUIXXFQOUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({5-[4-(trifluoromethyl)phenyl]furan-2-yl}methyl)amine
• IUPAC Traditional name: ethyl({5-[4-(trifluoromethyl)phenyl]furan-2-yl}methyl)amine
• Synonyms: ethyl({5-[4-(trifluoromethyl)phenyl]furan-2-yl}methyl)amine

Database IDs

• MDL Number: MFCD12691269
• PubChem SID: 164318296
• PubChem CID: 43624733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46931463
• LogD (pH = 7.4): 2.0689957
• Log P: 3.3937242
• Molar Refractivity: 67.4329 cm^3
• Polarizability: 26.140676 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.196

Product Information

• Purity: 95%