(1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide

C13H14FN5O — CID 6401045

IUPAC(1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1cccc(F)c1)\N1CCOCC1
InChIInChI=1S/C13H14FN5O/c14-10-2-1-3-11(8-10)17-18-12(9-15)13(16)19-4-6-20-7-5-19/h1-3,8,16-17H,4-7H2/b16-13-,18-12+
InChIKeyNJMIBMOSZMDAHC-LVQLHOOYSA-N
MW275.29 g/mol
LogP1.43
Rot. Bonds3

About (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide

(1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide (PubChem CID 6401045) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide
PubChem CID6401045
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name(1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1cccc(F)c1)\N1CCOCC1
InChIInChI=1S/C13H14FN5O/c14-10-2-1-3-11(8-10)17-18-12(9-15)13(16)19-4-6-20-7-5-19/h1-3,8,16-17H,4-7H2/b16-13-,18-12+
InChIKeyNJMIBMOSZMDAHC-LVQLHOOYSA-N
XLogP1.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

(2E)-3-azepan-1-yl-2-[(4-fluorophenyl)hydrazono]-3-iminopropanenitrile
CID 6401053
(2E)-3-azepan-1-yl-2-[(3-fluorophenyl)hydrazono]-3-iminopropanenitrile
CID 6401055
2-[(4-Fluorophenyl)hydrazono]-3-imino-3-(1-piperidinyl)propanenitrile
CID 6401024
3-Imino-3-morpholin-4-yl-2-(p-tolyl-hydrazono)-propionitrile
CID 6401287
3-Imino-2-(phenyl-hydrazono)-3-piperidin-1-yl-propionitrile
CID 6401656
3-Imino-3-morpholin-4-yl-2-[(4-nitro-phenyl)-hydrazono]-propionitrile
CID 6418735
(2E)-2-[(4-bromophenyl)hydrazono]-3-imino-3-morpholin-4-ylpropanenitrile
CID 6401041
2-[(2-Fluorophenyl)hydrazono]-3-imino-3-(1-piperidinyl)propanenitrile
CID 6401026
1-(4-Morpholinyl)-1-(phenylhydrazono)acetone
CID 5344337
(2E)-3-imino-3-morpholin-4-yl-2-(phenylhydrazono)propanenitrile
CID 6401038
2-[(2-Fluorophenyl)hydrazono]-3-imino-3-(4-morpholinyl)propanenitrile
CID 6419199
(1E)-1-morpholin-4-yl-1-(phenylhydrazinylidene)propan-2-one
CID 5410497

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
The IUPAC name of (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide (CID 6401045) is (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide is [H]/N=C(C(/C#N)=N/Nc1cccc(F)c1)\N1CCOCC1.
What is the InChIKey of (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
The InChIKey is NJMIBMOSZMDAHC-LVQLHOOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-10-2-1-3-11(8-10)17-18-12(9-15)13(16)19-4-6-20-7-5-19/h1-3,8,16-17H,4-7H2/b16-13-,18-12+.
What are the key properties of (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
(1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide has a molecular weight of 275.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-fluoroanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide is sourced from PubChem (CID 6401045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).