(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide

C16H10F3N5O2 — CID 172979370

IUPAC(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc2c1Oc1ccccc1O2
InChIInChI=1S/C16H10F3N5O2/c17-16(18,19)8-5-9(23-24-10(7-20)15(21)22)14-13(6-8)25-11-3-1-2-4-12(11)26-14/h1-6,23H,(H3,21,22)/b24-10+
InChIKeyIJEQPKBQAUTWKH-YSURURNPSA-N
MW361.28 g/mol
LogP3.83
Rot. Bonds3

About (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide (PubChem CID 172979370) has the molecular formula C16H10F3N5O2 and a molecular weight of 361.28 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide
PubChem CID172979370
Molecular FormulaC16H10F3N5O2
Molecular Weight361.28 g/mol
Exact Mass361.08
IUPAC Name(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc2c1Oc1ccccc1O2
InChIInChI=1S/C16H10F3N5O2/c17-16(18,19)8-5-9(23-24-10(7-20)15(21)22)14-13(6-8)25-11-3-1-2-4-12(11)26-14/h1-6,23H,(H3,21,22)/b24-10+
InChIKeyIJEQPKBQAUTWKH-YSURURNPSA-N
XLogP3.83
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-N-[4-fluoro-2-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931626
(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978790
(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976449
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-N-[2,5-difluoro-3-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976168
(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
(1Z)-2-amino-N-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979975
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide (CID 172979370) is (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc2c1Oc1ccccc1O2.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide?
The InChIKey is IJEQPKBQAUTWKH-YSURURNPSA-N. The full InChI is InChI=1S/C16H10F3N5O2/c17-16(18,19)8-5-9(23-24-10(7-20)15(21)22)14-13(6-8)25-11-3-1-2-4-12(11)26-14/h1-6,23H,(H3,21,22)/b24-10+.
What are the key properties of (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide has a molecular weight of 361.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide is sourced from PubChem (CID 172979370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).