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

• ChemBase ID: 139825
• Molecular Formular: C21H16ClF12N
• Molecular Mass: 545.7922784
• Monoisotopic Mass: 545.07796584
• SMILES: c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1.Cl
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1)(F)F.Cl
• InChI: InChI=1S/C21H15F12N.ClH/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33;/h4-9,16-17,34H,1-3H2;1H/t16-;/m0./s1
• InChIKey: CQFLULWFNBQFEP-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217464-23-7
• MDL Number: MFCD11044855
• PubChem SID: 162234073
• PubChem CID: 71310354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0571733
• LogD (pH = 7.4): 4.254796
• Log P: 7.295991
• Molar Refractivity: 99.7336 cm^3
• Polarizability: 35.175087 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (HPLC); 99%
• Optical Purity: enantiomeric excess: ≥98.5% (HPLC)
• Empirical Formula (Hill Notation): C21H15F12N · HCl

DETAILS

Sigma Aldrich - 670073

Packaging
100, 500 mg in glass bottle