ISDA: 9GIN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IL1

IUPAC Name: N~1~-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 F3 N3 O2

Molecular weight: 249.190

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~1~-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
OpenEye OEToolkits	3.1.0.0	~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(NCCN)c(c1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2
InChIKey	InChI	1.06	ZKBIYCKAMFKCNV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F
SMILES	CACTVS	3.385	NCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCCN
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCCN

Chemical Database Mapping