Plerixafor Impurity N

CAT: 1299-RM-P122414-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P122414-02Size:25 mg

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CAS Number

406939-92-2

Synonyms

1,1',1''- (1,4,8,11-tetraazacyclotetradecane-1,4,8-triyl) tris (2,2,2-trifluoroethanone)

Molecular Formula

C16H21F9N4O3

Molecular Weight

488.35

Target Alternative Name

Plerixafor

Product Name Synonym

1,1',1''- (1,4,8,11-tetraazacyclotetradecane-1,4,8-triyl) tris (2,2,2-trifluoroethanone)

Chemical Information

1,4,8-Tris(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecane

CAS Number	406939-92-2
PubChem CID	11431771
IUPAC Name	1-[4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-2,2,2-trifluoroethanone
Molecular Formula	C16H21F9N4O3
Molecular Weight	488.35
XLogP	2.1
Topological Polar Surface Area	73
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	0
Heavy Atom Count	32
Formal Charge	0
Complexity	665

SMILES

C1CNCCN(CCCN(CCN(C1)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F

InChI

InChI=1S/C16H21F9N4O3/c17-14(18,19)11(30)27-6-2-7-29(13(32)16(23,24)25)10-9-28(12(31)15(20,21)22)5-1-3-26-4-8-27/h26H,1-10H2

InChIKey

YAJIMXYFYCOBMX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 406939-92-2

CID: 11431771

Formula: C16H21F9N4O3

MW: 488.35

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	488.35
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	0
Exact Mass	488.14699400
Monoisotopic Mass	488.14699400
Topological Polar Surface Area	73 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	665
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