[4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 268377
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: C(c1cc(OC(C)C)ccc1CN)(F)(F)F
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)OC(C)C
• InChI: InChI=1S/C11H14F3NO/c1-7(2)16-9-4-3-8(6-15)10(5-9)11(12,13)14/h3-5,7H,6,15H2,1-2H3
• InChIKey: VCQQCFNUCGTGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-isopropoxy-2-(trifluoromethyl)phenyl]methanamine
• Synonyms: [4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11102757
• PubChem SID: 164324287
• PubChem CID: 43138664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35929903
• LogD (pH = 7.4): 0.79243815
• Log P: 2.5925744
• Molar Refractivity: 56.1357 cm^3
• Polarizability: 20.967468 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%