3-[(2,2,3,3-tetrafluoropropoxy)methyl]aniline

• ChemBase ID: 259713
• Molecular Formular: C10H11F4NO
• Molecular Mass: 237.1940528
• Monoisotopic Mass: 237.07767686
• SMILES: C(C(F)F)(F)(F)COCc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C10H11F4NO/c11-9(12)10(13,14)6-16-5-7-2-1-3-8(15)4-7/h1-4,9H,5-6,15H2
• InChIKey: PLMQEDVNCVIZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,3,3-tetrafluoropropoxy)methyl]aniline
• IUPAC Traditional name: 3-[(2,2,3,3-tetrafluoropropoxy)methyl]aniline
• Synonyms: 3-[(2,2,3,3-tetrafluoropropoxy)methyl]aniline

Database IDs

• MDL Number: MFCD10690010
• PubChem SID: 164315623
• PubChem CID: 15084973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1794288
• LogD (pH = 7.4): 2.1869779
• Log P: 2.1870751
• Molar Refractivity: 51.5539 cm^3
• Polarizability: 18.73143 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%