ISDA: 9P0J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFQ

IUPAC Name: 4-[bis(3,4-difluorophenyl)methylidene]piperidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C(=C2CCNCC2)c2ccccc2)cc1

InChI: InChI=1S/C18H19N/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,19H,11-14H2

InChI Key: UNPKOFGAQOEDMF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 F4 N

Molecular weight: 321.312

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[bis(3,4-difluorophenyl)methylidene]piperidine
OpenEye OEToolkits	3.1.0.0	4-[bis[3,4-bis(fluoranyl)phenyl]methylidene]piperidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1F)C(/c1cc(F)c(F)cc1)=C1/CCNCC1
InChI	InChI	1.06	InChI=1S/C18H15F4N/c19-14-3-1-12(9-16(14)21)18(11-5-7-23-8-6-11)13-2-4-15(20)17(22)10-13/h1-4,9-10,23H,5-8H2
InChIKey	InChI	1.06	AJTRJOKXFFWCMA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1F)C(=C2CCNCC2)c3ccc(F)c(F)c3
SMILES	CACTVS	3.385	Fc1ccc(cc1F)C(=C2CCNCC2)c3ccc(F)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(=C2CCNCC2)c3ccc(c(c3)F)F)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(=C2CCNCC2)c3ccc(c(c3)F)F)F)F