PfDHODH-IN-1

CAT: 0607-BA2215-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2215-1Size:1 mg

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CAS Number

183945-55-3

Form

A solid

Molecular Formula

C14H11F3N2O2

Molecular Weight

296.24

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

(2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

CAS Number	183945-55-3
PubChem CID	54684419
IUPAC Name	(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
Molecular Formula	C14H11F3N2O2
Molecular Weight	296.24
XLogP	3.4
Topological Polar Surface Area	73.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	492

SMILES

C1CC1/C(=C(\C#N)/C(=O)NC2=CC=C(C=C2)C(F)(F)F)/O

InChI

InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,20H,1-2H2,(H,19,21)/b12-11-

InChIKey

IKNOIAXAHSRIGK-QXMHVHEDSA-N

Chemical Structure

2D Structure

CAS: 183945-55-3

CID: 54684419

Formula: C14H11F3N2O2

MW: 296.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	296.24
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	296.07726208
Monoisotopic Mass	296.07726208
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	492
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes