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1108149-22-9 molecular structure
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tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate

ChemBase ID: 801309
Molecular Formular: C13H22F3N3O3
Molecular Mass: 325.3272896
Monoisotopic Mass: 325.16132624
SMILES and InChIs

SMILES:
C1CN(CCN1C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F
Canonical SMILES:
O=C(N1CCN(CC1)CCNC(=O)C(F)(F)F)OC(C)(C)C
InChI:
InChI=1S/C13H22F3N3O3/c1-12(2,3)22-11(21)19-8-6-18(7-9-19)5-4-17-10(20)13(14,15)16/h4-9H2,1-3H3,(H,17,20)
InChIKey:
QNYUTDIKTODKFI-UHFFFAOYSA-N

Cite this record

CBID:801309 http://www.chembase.cn/molecule-801309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate
Synonyms
1-BOC-4-[2-(2,2,2-TRIFLUOROACETYLAMINO)ETHYL]PIPERAZINE
CAS Number
1108149-22-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17659 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17659 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3274026  H Acceptors
H Donor LogD (pH = 5.5) 0.733867 
LogD (pH = 7.4) 0.27622807  Log P 0.7223396 
Molar Refractivity 74.1424 cm3 Polarizability 28.078781 Å3
Polar Surface Area 61.88 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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