ISDA: 9OA5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B98

IUPAC Name: (1R)-3-amino-1-{3-[(E)-(2,6-difluorophenyl)diazenyl]-4-fluorophenyl}propan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(/N=N/c2ccccc2)cc1

InChI: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+

InChI Key: DMLAVOWQYNRWNQ-BUHFOSPRSA-N

Physiochemical Descriptor:

Formula: C15 H14 F3 N3 O

Molecular weight: 309.286

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1R)-3-amino-1-{3-[(E)-(2,6-difluorophenyl)diazenyl]-4-fluorophenyl}propan-1-ol
OpenEye OEToolkits	3.1.0.0	(1~{R})-3-azanyl-1-[3-[(~{E})-[2,6-bis(fluoranyl)phenyl]diazenyl]-4-fluoranyl-phenyl]propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCC(O)c1cc(/N=N/c2c(F)cccc2F)c(F)cc1
InChI	InChI	1.06	InChI=1S/C15H14F3N3O/c16-10-5-4-9(14(22)6-7-19)8-13(10)20-21-15-11(17)2-1-3-12(15)18/h1-5,8,14,22H,6-7,19H2/b21-20+
InChIKey	InChI	1.06	HAVCTQQBPMHKET-QZQOTICOSA-N
SMILES_CANONICAL	CACTVS	3.385	NCC[C@@H](O)c1ccc(F)c(c1)N=Nc2c(F)cccc2F
SMILES	CACTVS	3.385	NCC[CH](O)c1ccc(F)c(c1)N=Nc2c(F)cccc2F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)F)/N=N/c2cc(ccc2F)[C@@H](CCN)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)F)N=Nc2cc(ccc2F)C(CCN)O)F