ISDA: 9QZV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49N

IUPAC Name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperazine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCNCC2)nc1

InChI: InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2

InChI Key: GZRKXKUVVPSREJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 F3 N3

Molecular weight: 231.218

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
OpenEye OEToolkits	1.9.2	1-[3-(trifluoromethyl)pyridin-2-yl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1c(nccc1)N2CCNCC2
InChI	InChI	1.03	InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
InChIKey	InChI	1.03	FRFKCMNQNNNZNO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccnc1N2CCNCC2
SMILES	CACTVS	3.385	FC(F)(F)c1cccnc1N2CCNCC2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(nc1)N2CCNCC2)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(nc1)N2CCNCC2)C(F)(F)F

Chemical Database Mapping