ROS-generating agent 1

CAT: 0127-BUP05515-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05515-02Size:10 mg

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CAS Number

2369030-41-9

Purity

=98%

Smiles

C(=C\1/C(=O)\C(=C\C2=CC(C(F)(F)F)=CC=C2)\CNC1)\C3=CC(C(F)(F)F)=CC=C3

Chemical Information

ROS-generating agent 1

CAS Number	2369030-41-9
PubChem CID	168429727
IUPAC Name	(3E,5E)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
Molecular Formula	C21H15F6NO
Molecular Weight	411.3
XLogP	4.9
Topological Polar Surface Area	29.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	29
Formal Charge	0
Complexity	609

SMILES

C\1NC/C(=C\C2=CC(=CC=C2)C(F)(F)F)/C(=O)/C1=C/C3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C21H15F6NO/c22-20(23,24)17-5-1-3-13(9-17)7-15-11-28-12-16(19(15)29)8-14-4-2-6-18(10-14)21(25,26)27/h1-10,28H,11-12H2/b15-7+,16-8+

InChIKey

TYFLQYACVDKVSI-BGPOSVGRSA-N

Chemical Structure

2D Structure

CAS: 2369030-41-9

CID: 168429727

Formula: C21H15F6NO

MW: 411.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	411.3
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	411.10578307
Monoisotopic Mass	411.10578307
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	609
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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