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886767-93-7 molecular structure
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tert-butyl 3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

ChemBase ID: 805456
Molecular Formular: C16H21F3N2O2
Molecular Mass: 330.3453496
Monoisotopic Mass: 330.15551258
SMILES and InChIs

SMILES:
C1C(NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
O=C(N1CCNC(C1)c1ccc(cc1)C(F)(F)F)OC(C)(C)C
InChI:
InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-20-13(10-21)11-4-6-12(7-5-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
InChIKey:
OFLVGTQESIIGGB-UHFFFAOYSA-N

Cite this record

CBID:805456 http://www.chembase.cn/molecule-805456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
Synonyms
3-(4-TRIFLUOROMETHYL-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
886767-93-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22761 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22761 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) 1.6489834  LogD (pH = 7.4) 3.0515735 
Log P 3.216475  Molar Refractivity 80.7004 cm3
Polarizability 30.686182 Å3 Polar Surface Area 41.57 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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