(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium

C9H4F5N4O2- — CID 135962649

IUPAC(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium
SMILESN#Cc1ccc(N(/[N+]([O-])=N/[O-])C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H5F5N4O2/c10-8(11,12)9(13,14)17(18(20)16-19)7-3-1-6(5-15)2-4-7/h1-4,19H/p-1/b18-16-
InChIKeySTZVKIZCTFHPBZ-VLGSPTGOSA-M
MW295.15 g/mol
LogP2.90
Rot. Bonds3

About (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium

(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium (PubChem CID 135962649) has the molecular formula C9H4F5N4O2- and a molecular weight of 295.15 g/mol. Its IUPAC name is (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium.

Molecular Properties

Compound Name(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium
PubChem CID135962649
Molecular FormulaC9H4F5N4O2-
Molecular Weight295.15 g/mol
Exact Mass295.03
IUPAC Name(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium
SMILESN#Cc1ccc(N(/[N+]([O-])=N/[O-])C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H5F5N4O2/c10-8(11,12)9(13,14)17(18(20)16-19)7-3-1-6(5-15)2-4-7/h1-4,19H/p-1/b18-16-
InChIKeySTZVKIZCTFHPBZ-VLGSPTGOSA-M
XLogP2.90
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[methyl(1,1,2,2,2-pentafluoroethyl)amino]benzonitrile
CID 118086708
(Z)-[4-cyano-N-(formyloxymethyl)anilino]-oxido-oxidoiminoazanium
CID 140674234
(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium
CID 136949931
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
CID 139653198
(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium
CID 135487453
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile
CID 62971465
N-(4-cyanophenyl)methanesulfonohydrazide
CID 163198401

Frequently Asked Questions

What is the IUPAC name of (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium?
The IUPAC name of (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium (CID 135962649) is (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium.
What is the SMILES notation for (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium?
The canonical SMILES for (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium is N#Cc1ccc(N(/[N+]([O-])=N/[O-])C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium?
The InChIKey is STZVKIZCTFHPBZ-VLGSPTGOSA-M. The full InChI is InChI=1S/C9H5F5N4O2/c10-8(11,12)9(13,14)17(18(20)16-19)7-3-1-6(5-15)2-4-7/h1-4,19H/p-1/b18-16-.
What are the key properties of (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium?
(Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium has a molecular weight of 295.15 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[4-cyano-N-(1,1,2,2,2-pentafluoroethyl)anilino]-oxido-oxidoiminoazanium is sourced from PubChem (CID 135962649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).