methyl 3-{[3-(trifluoromethoxy)phenyl]amino}propanoate

• ChemBase ID: 236092
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(Oc1cc(NCCC(=O)OC)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCNc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H12F3NO3/c1-17-10(16)5-6-15-8-3-2-4-9(7-8)18-11(12,13)14/h2-4,7,15H,5-6H2,1H3
• InChIKey: MFTWNLLMIDBSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(trifluoromethoxy)phenyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[3-(trifluoromethoxy)phenyl]amino}propanoate
• Synonyms: methyl 3-{[3-(trifluoromethoxy)phenyl]amino}propanoate

Database IDs

• MDL Number: MFCD11551816
• PubChem SID: 164292002
• PubChem CID: 43365428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.720462
• LogD (pH = 7.4): 2.7378001
• Log P: 2.7380257
• Molar Refractivity: 54.8752 cm^3
• Polarizability: 21.602385 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%