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Varenicline Impurity 34

CAT: 1299-RM-V011840-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V011840-01Size:10 mg
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CAS Number
230615-56-2
Synonyms
1- (7-amino-1,2,4,5-tetrahydro-3H-1,5-methanobenzo[d]azepin-3-yl) -2,2,2-trifluoroethan-1-one
Molecular Formula
C13H13F3N2O
Molecular Weight
270.26
Target Alternative Name
Varenicline
Product Name Synonym
1- (7-amino-1,2,4,5-tetrahydro-3H-1,5-methanobenzo[d]azepin-3-yl) -2,2,2-trifluoroethan-1-one

Chemical Information

1,5-Methano-1H-3-benzazepin-7-amine, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-
CAS Number230615-56-2
PubChem CID176489785
IUPAC Name1-[(1S,8R)-4-amino-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2,2,2-trifluoroethanone
Molecular FormulaC13H13F3N2O
Molecular Weight270.25
XLogP1.9
Topological Polar Surface Area46.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity385
SMILES
C1[C@H]2CN(C[C@@H]1C3=C2C=CC(=C3)N)C(=O)C(F)(F)F
InChI
InChI=1S/C13H13F3N2O/c14-13(15,16)12(19)18-5-7-3-8(6-18)11-4-9(17)1-2-10(7)11/h1-2,4,7-8H,3,5-6,17H2/t7-,8+/m0/s1
InChIKey
LBIBXCMFBMASMP-JGVFFNPUSA-N
Chemical Structure
2D Structure
2D structure of 1,5-Methano-1H-3-benzazepin-7-amine, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-
CAS: 230615-56-2
CID: 176489785
Formula: C13H13F3N2O
MW: 270.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.25
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass270.09799753
Monoisotopic Mass270.09799753
Topological Polar Surface Area46.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity385
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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