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16172-96-6 molecular structure
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1-[3,5-bis(trifluoromethyl)phenyl]piperazine

ChemBase ID: 813489
Molecular Formular: C12H12F6N2
Molecular Mass: 298.2274992
Monoisotopic Mass: 298.09046771
SMILES and InChIs

SMILES:
C1CNCCN1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
FC(c1cc(cc(c1)C(F)(F)F)N1CCNCC1)(F)F
InChI:
InChI=1S/C12H12F6N2/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)20-3-1-19-2-4-20/h5-7,19H,1-4H2
InChIKey:
KBJABLNQZCSKGE-UHFFFAOYSA-N

Cite this record

CBID:813489 http://www.chembase.cn/molecule-813489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3,5-bis(trifluoromethyl)phenyl]piperazine
IUPAC Traditional name
1-[3,5-bis(trifluoromethyl)phenyl]piperazine
Synonyms
1-(3,5-BISTRIFLUOROMETHYLPHENYL)PIPERAZINE
CAS Number
16172-96-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35105 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35105 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.30654994  LogD (pH = 7.4) 1.8370292 
Log P 3.3010583  Molar Refractivity 63.1894 cm3
Polarizability 22.192394 Å3 Polar Surface Area 15.27 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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