Ciprofloxacin Impurity 43

CAT: 1299-RM-C160643-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C160643-01Size:10 mg

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CAS Number

49713-39-5

Synonyms

Diethyl 2- (((4- (trifluoromethyl) phenyl) amino) methylene) malonate

Molecular Formula

C15H16F3NO4

Molecular Weight

331.29

Target Alternative Name

Ciprofloxacin

Chemical Information

5J-040

CAS Number	49713-39-5
PubChem CID	2806377
IUPAC Name	diethyl 2-[[4-(trifluoromethyl)anilino]methylidene]propanedioate
Molecular Formula	C15H16F3NO4
Molecular Weight	331.29
XLogP	4.1
Topological Polar Surface Area	64.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	23
Formal Charge	0
Complexity	420

SMILES

CCOC(=O)C(=CNC1=CC=C(C=C1)C(F)(F)F)C(=O)OCC

InChI

InChI=1S/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,19H,3-4H2,1-2H3

InChIKey

JJXDEKZGHIXHPA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 49713-39-5

CID: 2806377

Formula: C15H16F3NO4

MW: 331.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	331.29
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	331.10314248
Monoisotopic Mass	331.10314248
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	420
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