(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

C12H10F5N5O — CID 172978790

IUPAC(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)ccc1OCC(F)F
InChIInChI=1S/C12H10F5N5O/c13-10(14)5-23-9-2-1-6(12(15,16)17)3-7(9)21-22-8(4-18)11(19)20/h1-3,10,21H,5H2,(H3,19,20)/b22-8+
InChIKeyDXHUCYDIXCBNME-GZIVZEMBSA-N
MW335.24 g/mol
LogP2.58
Rot. Bonds6

About (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978790) has the molecular formula C12H10F5N5O and a molecular weight of 335.24 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978790
Molecular FormulaC12H10F5N5O
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)ccc1OCC(F)F
InChIInChI=1S/C12H10F5N5O/c13-10(14)5-23-9-2-1-6(12(15,16)17)3-7(9)21-22-8(4-18)11(19)20/h1-3,10,21H,5H2,(H3,19,20)/b22-8+
InChIKeyDXHUCYDIXCBNME-GZIVZEMBSA-N
XLogP2.58
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978163
(1Z)-2-amino-2-imino-N-[2-[[4-(trifluoromethyl)benzoyl]amino]anilino]ethanimidoyl cyanide
CID 172978763
(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
(1Z)-2-amino-N-[2-(difluoromethoxy)-4-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977721
(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976449
(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide
CID 172979370
(1Z)-2-amino-N-[4-fluoro-2-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931626
(1Z)-2-amino-2-imino-N-[4-methoxy-2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172931947
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-2-amino-2-imino-N-(2-propan-2-yloxyanilino)ethanimidoyl cyanide
CID 172976119
(1Z)-2-amino-N-[2,5-difluoro-3-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976168

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (CID 172978790) is (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)ccc1OCC(F)F.
What is the InChIKey of (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is DXHUCYDIXCBNME-GZIVZEMBSA-N. The full InChI is InChI=1S/C12H10F5N5O/c13-10(14)5-23-9-2-1-6(12(15,16)17)3-7(9)21-22-8(4-18)11(19)20/h1-3,10,21H,5H2,(H3,19,20)/b22-8+.
What are the key properties of (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 335.24 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).