3-[3-(trifluoromethyl)phenoxy]azetidine hydrochloride

• ChemBase ID: 69071
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: N1CC(C1)Oc1cc(ccc1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc(c1)OC1CNC1)(F)F.Cl
• InChI: InChI=1S/C10H10F3NO.ClH/c11-10(12,13)7-2-1-3-8(4-7)15-9-5-14-6-9;/h1-4,9,14H,5-6H2;1H
• InChIKey: BSIMCVKSEKIRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenoxy]azetidine hydrochloride
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenoxy]azetidine hydrochloride
• Synonyms: 3-[3-(Trifluoromethyl)phenoxy]-azetidine hydrochloride

Database IDs

• CAS Number: 1188374-88-0
• MDL Number: MFCD05664837
• PubChem SID: 162034800
• PubChem CID: 51051640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.62648547
• LogD (pH = 7.4): 1.027385
• Log P: 2.2172618
• Molar Refractivity: 48.9205 cm^3
• Polarizability: 18.469885 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%