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612502-34-8 molecular structure
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(2S)-2-{[3-(trifluoromethyl)phenyl]methyl}piperazine

ChemBase ID: 807945
Molecular Formular: C12H15F3N2
Molecular Mass: 244.2561096
Monoisotopic Mass: 244.11873315
SMILES and InChIs

SMILES:
[C@@H]1(CNCCN1)Cc1cc(ccc1)C(F)(F)F
Canonical SMILES:
FC(c1cccc(c1)C[C@H]1CNCCN1)(F)F
InChI:
InChI=1S/C12H15F3N2/c13-12(14,15)10-3-1-2-9(6-10)7-11-8-16-4-5-17-11/h1-3,6,11,16-17H,4-5,7-8H2/t11-/m0/s1
InChIKey:
IGGBDJFQHBQLJY-NSHDSACASA-N

Cite this record

CBID:807945 http://www.chembase.cn/molecule-807945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[3-(trifluoromethyl)phenyl]methyl}piperazine
IUPAC Traditional name
(2S)-2-{[3-(trifluoromethyl)phenyl]methyl}piperazine
Synonyms
(S)-2-(3-TRIFLUOROMETHYL-BENZYL)-PIPERAZINE
CAS Number
612502-34-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26107 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0307547  LogD (pH = 7.4) 0.3214618 
Log P 2.2219431  Molar Refractivity 60.4603 cm3
Polarizability 22.798094 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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