4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine

• ChemBase ID: 101388
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: C(c1cc(c(N2CCOCC2)cc1)CCl)(F)(F)F
• Canonical SMILES: ClCc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO/c13-8-9-7-10(12(14,15)16)1-2-11(9)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2
• InChIKey: KCGVSWOLBMMCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine
• IUPAC Traditional name: 4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine
• Synonyms: 4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine

Database IDs

• CAS Number: 892502-15-7
• MDL Number: MFCD09025889
• PubChem SID: 162087095
• PubChem CID: 18525887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3278794
• LogD (pH = 7.4): 3.32788
• Log P: 3.32788
• Molar Refractivity: 65.4017 cm^3
• Polarizability: 23.677614 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%