(2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl](methoxy)methyl}pyrrolidine hydrochloride

• ChemBase ID: 141369
• Molecular Formular: C22H18ClF12NO
• Molecular Mass: 575.8182584
• Monoisotopic Mass: 575.08853052
• SMILES: COC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1.Cl
• Canonical SMILES: COC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C22H17F12NO.ClH/c1-36-18(17-3-2-4-35-17,11-5-13(19(23,24)25)9-14(6-11)20(26,27)28)12-7-15(21(29,30)31)10-16(8-12)22(32,33)34;/h5-10,17,35H,2-4H2,1H3;1H/t17-;/m0./s1
• InChIKey: GUJSIYSDKRDTDD-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl](methoxy)methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: (2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl](methoxy)methyl}pyrrolidine hydrochloride
• Synonyms: (S)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]methoxy-methyl}pyrrolidine hydrochloride; (S)-2-{双[3,5-双(三氟甲基)苯基]甲氧基-甲基}吡咯烷

Database IDs

• MDL Number: MFCD10000878
• PubChem SID: 162235603
• PubChem CID: 71310619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8062725
• LogD (pH = 7.4): 4.4168525
• Log P: 7.030867
• Molar Refractivity: 105.8289 cm^3
• Polarizability: 37.795628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (HPLC); 99%
• Optical Purity: enantiomeric excess: ≥97.5% (HPLC)
• Empirical Formula (Hill Notation): C22H17F12NO· HCl

DETAILS

Sigma Aldrich - 671061

Packaging
500 mg in glass bottle