ML318

CAT: 0127-BUP05146-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05146-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1610516-67-0

Purity

=98%

Smiles

Fc1ccc(cc1)C(C#N)c1cccc(n1)C(F)(F)F

Chemical Information

ML318

CAS Number	1610516-67-0
PubChem CID	56604881
IUPAC Name	2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]acetonitrile
Molecular Formula	C14H8F4N2
Molecular Weight	280.22
XLogP	3.3
Topological Polar Surface Area	36.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	365

SMILES

C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F

InChI

InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H

InChIKey

DXQNDKQUHKVTTC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1610516-67-0

CID: 56604881

Formula: C14H8F4N2

MW: 280.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	280.22
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	280.06236091
Monoisotopic Mass	280.06236091
Topological Polar Surface Area	36.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	365
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

Catalog	Name
BA1200-5.1	ML318
HY-129123R	ML318 (Standard)