Niflumic acid-d5

CAT: 0926-UWC81158-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-UWC81158-01Size:5 mg

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CAS Number

1794811-58-7

Smiles

C1=CC (=CC (=C1) NC2=C (C=CC=N2) C (=O) O) C (F) (F) F

Molecular Formula

C13H9F3N2O2

Molecular Weight

285.24 g/mol

Controlled

Chemical Information

Niflumic Acid-d5 (Major)

CAS Number	1794811-58-7
PubChem CID	46782480
IUPAC Name	4,5,6-trideuterio-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
Molecular Formula	C13H9F3N2O2
Molecular Weight	285.24
XLogP	3.7
Topological Polar Surface Area	62.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	349

SMILES

[2H]C1=C(C(=C(N=C1[2H])NC2=CC=CC(=C2)C(F)(F)F)C(=O)O)[2H]

InChI

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/i2D,5D,6D

InChIKey

JZFPYUNJRRFVQU-UJESMPABSA-N

Chemical Structure

2D Structure

CAS: 1794811-58-7

CID: 46782480

Formula: C13H9F3N2O2

MW: 285.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	285.24
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	285.08044226
Monoisotopic Mass	285.08044226
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	349
Isotope Atom Count	3
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