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1217464-23-7 molecular structure
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(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 and InChIs

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

Cite this record

CBID:139825 http://www.chembase.cn/molecule-139825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1217464-23-7
MDL Number
MFCD11044855
PubChem SID
162234073
PubChem CID
71310354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670073 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0571733  LogD (pH = 7.4) 4.254796 
Log P 7.295991  Molar Refractivity 99.7336 cm3
Polarizability 35.175087 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
99% expand Show data source
Optical Purity
enantiomeric excess: ≥98.5% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H15F12N · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670073 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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