ISDA: 2V97

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CFQ

IUPAC Name: 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine

Formal Charge: 1

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: C13 H18 As F3 N O3

Molecular weight: 368.204

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	trimethyl{2-[(1S)-2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl}arsanium
OpenEye OEToolkits	3.1.0.0	trimethyl-[2-[(1~{S})-2,2,2-tris(fluoranyl)-1-(2-nitrophenyl)ethoxy]ethyl]arsanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccccc1C(OCC[As+](C)(C)C)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C13H18AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3/q+1/t12-/m0/s1
InChIKey	InChI	1.06	CXESBBIBKWBQOV-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[As+](C)(C)CCO[C@@H](c1ccccc1[N+]([O-])=O)C(F)(F)F
SMILES	CACTVS	3.385	C[As+](C)(C)CCO[CH](c1ccccc1[N+]([O-])=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	C[As+](C)(C)CCOC(c1ccccc1[N+](=O)[O-])C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	46937080