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907971-31-7 molecular structure
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2-{[3-(trifluoromethyl)phenyl]methyl}piperazine

ChemBase ID: 807944
Molecular Formular: C12H15F3N2
Molecular Mass: 244.2561096
Monoisotopic Mass: 244.11873315
SMILES and InChIs

SMILES:
C1(CNCCN1)Cc1cc(ccc1)C(F)(F)F
Canonical SMILES:
FC(c1cccc(c1)CC1CNCCN1)(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
InChIKey:
IGGBDJFQHBQLJY-UHFFFAOYSA-N

Cite this record

CBID:807944 http://www.chembase.cn/molecule-807944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-(trifluoromethyl)phenyl]methyl}piperazine
IUPAC Traditional name
2-{[3-(trifluoromethyl)phenyl]methyl}piperazine
Synonyms
2-(3-TRIFLUOROMETHYL-BENZYL)-PIPERAZINE
CAS Number
907971-31-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26106 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26106 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) -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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