3-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-3-iminopropanenitrile

3-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-3-iminopropanenitrile

CAS: 339103-92-3

Formula: C13H13ClF3N5

SMILES: FC(F)(F)C1=CC(Cl)=C(N=C1)N1CCN(CC1)C(=N)CC#N

IUPAC: 3-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-3-iminopropanenitrile

InChI: InChI=1S/C13H13ClF3N5/c14-10-7-9(13(15,16)17)8-20-12(10)22-5-3-21(4-6-22)11(19)1-2-18/h7-8,19H,1,3-6H2

Composition: C (47.07%), H (3.95%), Cl (10.69%), F (17.18%), N (21.11%)

Molar Mass: 331.73

Atom Count: 35

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	331.0811576
Formal Charge	0
FSP3	0.46
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	SKWFSNXNPZWFRB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	87.94
Topological Polar Surface Area	67.01
Polarizability	27.65
Ring Count	2
Rotatable Bond Count	3

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90%	<2 Days	339103-92-3		$51.35-$524.40$51.35$63.37$86.31$524.40