(2R)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(tert-butyldimethylsilyl)oxy]methyl}pyrrolidine

• ChemBase ID: 143470
• Molecular Formular: C27H29F12NOSi
• Molecular Mass: 639.5915984
• Monoisotopic Mass: 639.18267973
• SMILES: CC(C)(C)[Si](C)(C)OC(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
• Canonical SMILES: C[Si](C(C)(C)C)(OC(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)C
• InChI: InChI=1S/C27H29F12NOSi/c1-22(2,3)42(4,5)41-23(21-7-6-8-40-21,15-9-17(24(28,29)30)13-18(10-15)25(31,32)33)16-11-19(26(34,35)36)14-20(12-16)27(37,38)39/h9-14,21,40H,6-8H2,1-5H3/t21-/m1/s1
• InChIKey: ZLULOCHUEDLXQY-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(tert-butyldimethylsilyl)oxy]methyl}pyrrolidine
• IUPAC Traditional name: (2R)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(tert-butyldimethylsilyl)oxy]methyl}pyrrolidine
• Synonyms: (R)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]prolinol tert-butyldimethylsilyl ether; (R)-2-{Bis[3,5-bis(trifluoromethyl)phenyl](tert-butyldimethylsilanyloxy)methyl}pyrrolidine; (R)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol tert-butyldimethylsilyl ether

Database IDs

• CAS Number: 1146629-74-4
• MDL Number: MFCD15528963
• PubChem SID: 162237689
• PubChem CID: 60203151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6869864
• LogD (pH = 7.4): 6.8007584
• Log P: 9.2217
• Molar Refractivity: 130.9258 cm^3
• Polarizability: 49.542305 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -3.5±0.5°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-54
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C27H29F12NOSi