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Aprepitant Impurity 26

CAT: 1596-AR-A06930-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A06930-03Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2410426-96-7
Synonyms
(R) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) morpholin-3-one
Molecular Formula
C14H13F6NO3
Molecular Weight
357.25
API Name
Aprepitant

Chemical Information

(R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one
CAS Number2410426-96-7
PubChem CID162568550
IUPAC Name(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
Molecular FormulaC14H13F6NO3
Molecular Weight357.25
XLogP2.8
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity431
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2C(=O)NCCO2
InChI
InChI=1S/C14H13F6NO3/c1-7(24-12-11(22)21-2-3-23-12)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-7,12H,2-3H2,1H3,(H,21,22)/t7-,12-/m1/s1
InChIKey
ZOXFFXBLIYOIRF-JMCQJSRRSA-N
Chemical Structure
2D Structure
2D structure of (R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one
CAS: 2410426-96-7
CID: 162568550
Formula: C14H13F6NO3
MW: 357.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.25
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass357.07996225
Monoisotopic Mass357.07996225
Topological Polar Surface Area47.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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