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DBCO-TFP ester

CAT: 0127-BIPG2168-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BIPG2168-02Size:1 g
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CAS Number
2247993-76-4
Purity
95%
Smiles
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCCC (=O) OC4=C (C (=CC (=C4F) F) F) F

Chemical Information

(2,3,5,6-Tetrafluorophenyl) 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoate
CAS Number2247993-76-4
PubChem CID155906858
IUPAC Name(2,3,5,6-tetrafluorophenyl) 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoate
Molecular FormulaC26H17F4NO3
Molecular Weight467.4
XLogP4.9
Topological Polar Surface Area46.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity796
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCCC(=O)OC4=C(C(=CC(=C4F)F)F)F
InChI
InChI=1S/C26H17F4NO3/c27-19-14-20(28)25(30)26(24(19)29)34-23(33)11-5-10-22(32)31-15-18-8-2-1-6-16(18)12-13-17-7-3-4-9-21(17)31/h1-4,6-9,14H,5,10-11,15H2
InChIKey
QKDOGIBCMTXIFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2,3,5,6-Tetrafluorophenyl) 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoate
CAS: 2247993-76-4
CID: 155906858
Formula: C26H17F4NO3
MW: 467.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.4
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass467.11445605
Monoisotopic Mass467.11445605
Topological Polar Surface Area46.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity796
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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