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380499-07-0 molecular structure
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(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-oxazine

ChemBase ID: 162612
Molecular Formular: C20H16F7NO2
Molecular Mass: 435.3353624
Monoisotopic Mass: 435.1069263
SMILES and InChIs

SMILES:
N1=C([C@@H](O[C@@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)OCC1)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C1=NCCO[C@@H]1O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI:
InChI=1S/C20H16F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,18H,6-7H2,1H3/t11-,18-/m1/s1
InChIKey:
KHOSCFXAHZBOCH-ADLMAVQZSA-N

Cite this record

CBID:162612 http://www.chembase.cn/molecule-162612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-oxazine
IUPAC Traditional name
(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-5,6-dihydro-2H-oxazine
Synonyms
(2R)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-5,6-dihydro-2H-1,4-oxazine
CAS Number
380499-07-0
PubChem SID
162256747
PubChem CID
10274609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B657140 external link Add to cart
PubChem 10274609 external link
Data Source Data ID Price
TRC
B657140 external link Add to cart Please log in.
Data Source Data ID
PubChem 10274609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8142414  LogD (pH = 7.4) 5.8154035 
Log P 5.8154182  Molar Refractivity 95.0438 cm3
Polarizability 34.548286 Å3 Polar Surface Area 30.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B657140 external link
Intermediate in the preparation of enantiomerically pure Aprepitant diastereomers and derivatives.

REFERENCES

REFERENCES

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  • • Huskey, S., et al.: Drug Metab. Disposition, 32, 246 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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