Sitagliptin Impurity 8

CAT: 1299-RM-S200738-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S200738-02Size:25 mg

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CAS Number

1283583-85-6

Synonyms

3-amino-4- (2,4,5-trifluorophenyl) butanoic acid

Molecular Formula

C10H10F3NO2

Molecular Weight

233.19

Target Alternative Name

Sitagliptin

Product Name Synonym

3-amino-4- (2,4,5-trifluorophenyl) butanoic acid

Chemical Information

3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid

CAS Number	1283583-85-6
PubChem CID	23146023
IUPAC Name	3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
Molecular Formula	C10H10F3NO2
Molecular Weight	233.19
XLogP	-1.2
Topological Polar Surface Area	63.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	252

SMILES

C1=C(C(=CC(=C1F)F)F)CC(CC(=O)O)N

InChI

InChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2,4,6H,1,3,14H2,(H,15,16)

InChIKey

KEFQQJVYCWLKPL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1283583-85-6

CID: 23146023

Formula: C10H10F3NO2

MW: 233.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	233.19
XLogP3	-1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	233.06636305
Monoisotopic Mass	233.06636305
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	252
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes