(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

C16H19F3N6O — CID 172976449

IUPAC(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)ccc1N1CC(C)OC(C)C1
InChIInChI=1S/C16H19F3N6O/c1-9-7-25(8-10(2)26-9)14-4-3-11(16(17,18)19)5-12(14)23-24-13(6-20)15(21)22/h3-5,9-10,23H,7-8H2,1-2H3,(H3,21,22)/b24-13+
InChIKeyFBSKLOFMBJOACL-ZMOGYAJESA-N
MW368.36 g/mol
LogP2.55
Rot. Bonds4

About (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976449) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976449
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)ccc1N1CC(C)OC(C)C1
InChIInChI=1S/C16H19F3N6O/c1-9-7-25(8-10(2)26-9)14-4-3-11(16(17,18)19)5-12(14)23-24-13(6-20)15(21)22/h3-5,9-10,23H,7-8H2,1-2H3,(H3,21,22)/b24-13+
InChIKeyFBSKLOFMBJOACL-ZMOGYAJESA-N
XLogP2.55
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.55
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-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 172932112
(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978163
2-cyano-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 168520642
(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339423
tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 172978119
(1Z)-2-amino-2-imino-N-[2-[[4-(trifluoromethyl)benzoyl]amino]anilino]ethanimidoyl cyanide
CID 172978763
(1Z)-2-amino-2-imino-N-[4-methoxy-2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172931947
(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976956
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
(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-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (CID 172976449) is (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)ccc1N1CC(C)OC(C)C1.
What is the InChIKey of (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FBSKLOFMBJOACL-ZMOGYAJESA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-9-7-25(8-10(2)26-9)14-4-3-11(16(17,18)19)5-12(14)23-24-13(6-20)15(21)22/h3-5,9-10,23H,7-8H2,1-2H3,(H3,21,22)/b24-13+.
What are the key properties of (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 368.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).