Plerixafor Impurity C

CAT: 1299-RM-P122403-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P122403-03Size:50 mg

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CAS Number

548488-49-9

Synonyms

2,2,2-trifluoro-1- (1,4,8,11-tetraazacyclotetradecan-1-yl) ethanone

Molecular Formula

C12H23F3N4O

Molecular Weight

296.33

Target Alternative Name

Plerixafor

Product Name Synonym

2,2,2-trifluoro-1- (1,4,8,11-tetraazacyclotetradecan-1-yl) ethanone

Chemical Information

Plerixafor Impurity C

CAS Number	548488-49-9
PubChem CID	18388576
IUPAC Name	2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone
Molecular Formula	C12H23F3N4O
Molecular Weight	296.33
XLogP	0
Topological Polar Surface Area	56.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Heavy Atom Count	20
Formal Charge	0
Complexity	286

SMILES

C1CNCCNCCCN(CCNC1)C(=O)C(F)(F)F

InChI

InChI=1S/C12H23F3N4O/c13-12(14,15)11(20)19-9-2-5-17-7-6-16-3-1-4-18-8-10-19/h16-18H,1-10H2

InChIKey

RWWKDAOUFZRBMX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 548488-49-9

CID: 18388576

Formula: C12H23F3N4O

MW: 296.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	296.33
XLogP3	0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	296.18239586
Monoisotopic Mass	296.18239586
Topological Polar Surface Area	56.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes