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1185235-90-8 molecular structure
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tert-butyl N-(2-{[(E)-[5-(2H3)methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy}ethyl)carbamate

ChemBase ID: 162582
Molecular Formular: C20H29F3N2O4
Molecular Mass: 418.4504696
Monoisotopic Mass: 418.20794208
SMILES and InChIs

SMILES:
c1cc(ccc1/C(=N/OCCNC(=O)OC(C)(C)C)/CCCCOC)C(F)(F)F
Canonical SMILES:
COCCCC/C(=N\OCCNC(=O)OC(C)(C)C)/c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C20H29F3N2O4/c1-19(2,3)29-18(26)24-12-14-28-25-17(7-5-6-13-27-4)15-8-10-16(11-9-15)20(21,22)23/h8-11H,5-7,12-14H2,1-4H3,(H,24,26)/b25-17+
InChIKey:
AWASKHZMVXXGIR-KOEQRZSOSA-N

Cite this record

CBID:162582 http://www.chembase.cn/molecule-162582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-{[(E)-[5-(2H3)methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy}ethyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-{[(E)-[5-(2H3)methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy}ethyl)carbamate
Synonyms
(E)-7-[4-(Trifluoromethyl)phenyl]-5,12-dioxa-2,6-diazatridec-6-enoic Acid-d3 1,1-Dimethylethyl Ester
N-Boc Fluvoxamine-d3
CAS Number
1185235-90-8
PubChem SID
162256717
PubChem CID
46780869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B655917 external link Add to cart
PubChem 46780869 external link
Data Source Data ID Price
TRC
B655917 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.331998  H Acceptors
H Donor LogD (pH = 5.5) 4.286591 
LogD (pH = 7.4) 4.2874064  Log P 4.287417 
Molar Refractivity 104.0701 cm3 Polarizability 39.394512 Å3
Polar Surface Area 69.15 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B655917 external link
Intermediate for the preparation of Fluvoxamine-d3.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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