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906352-77-0 molecular structure
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4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine

ChemBase ID: 99452
Molecular Formular: C17H23BF3NO3
Molecular Mass: 357.1756296
Monoisotopic Mass: 357.17230866
SMILES and InChIs

SMILES:
O1B(c2cc(ccc2N2CCOCC2)C(F)(F)F)OC(C1(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cc(ccc1N1CCOCC1)C(F)(F)F
InChI:
InChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)13-11-12(17(19,20)21)5-6-14(13)22-7-9-23-10-8-22/h5-6,11H,7-10H2,1-4H3
InChIKey:
FGPWVOFEKZVCDA-UHFFFAOYSA-N

Cite this record

CBID:99452 http://www.chembase.cn/molecule-99452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
IUPAC Traditional name
4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
Synonyms
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
2-Morpholin-4-yl-5-(trifluoromethyl)benzeneboronic acid, pinacol ester 97%
CAS Number
906352-77-0
MDL Number
MFCD09064984
PubChem SID
162085717
PubChem CID
24229575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.705  LogD (pH = 7.4) 4.705 
Log P 4.705  Molar Refractivity 85.1899 cm3
Polarizability 33.544186 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-119°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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