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Netupitant Impurity 35

CAT: 1596-AR-N08492-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08492-06Size:250 Units
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CAS Number
1314722-26-3
Synonyms
2- (2,4-Bis (trifluoromethyl) phenyl) -2-methylpropanoic acid
Molecular Formula
C34H38N2O7
Molecular Weight
300.20
API Name
Netupitant

Chemical Information

2-(2,4-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid
CAS Number1314722-26-3
PubChem CID176477395
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid
Molecular FormulaC12H10F6O2
Molecular Weight300.20
XLogP4.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity371
SMILES
CC(C)(C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H10F6O2/c1-10(2,9(19)20)7-4-3-6(11(13,14)15)5-8(7)12(16,17)18/h3-5H,1-2H3,(H,19,20)
InChIKey
CBWYJOXXWBKDHX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,4-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid
CAS: 1314722-26-3
CID: 176477395
Formula: C12H10F6O2
MW: 300.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.20
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass300.05849853
Monoisotopic Mass300.05849853
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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