[(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate

C12H12F2N2O3 — CID 11637580

IUPAC[(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate
SMILESO=C(O/N=C/c1ccc(F)c(F)c1)N1CCOCC1
InChIInChI=1S/C12H12F2N2O3/c13-10-2-1-9(7-11(10)14)8-15-19-12(17)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2/b15-8+
InChIKeyVQNMCSVRBDJNQG-OVCLIPMQSA-N
MW270.23 g/mol
LogP1.77
Rot. Bonds2

About [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate

[(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate (PubChem CID 11637580) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate
PubChem CID11637580
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name[(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate
SMILESO=C(O/N=C/c1ccc(F)c(F)c1)N1CCOCC1
InChIInChI=1S/C12H12F2N2O3/c13-10-2-1-9(7-11(10)14)8-15-19-12(17)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2/b15-8+
InChIKeyVQNMCSVRBDJNQG-OVCLIPMQSA-N
XLogP1.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814823
[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 2918341
(4-formylphenyl) morpholine-4-carboxylate;morpholine-4-carbonyl chloride
CID 161498688
2-(3,4-difluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 78767959
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 55352710
2-(3-ethenyl-4-fluorophenyl)-1-morpholin-4-ylethanone
CID 176516089
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 139371014
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
[[4-(morpholine-4-carbonyl)phenyl]methylideneamino]urea
CID 168533261
4-fluoro-N-[(Z)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126132059
[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
CID 2739245

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate?
The IUPAC name of [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate (CID 11637580) is [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate.
What is the SMILES notation for [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate?
The canonical SMILES for [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate is O=C(O/N=C/c1ccc(F)c(F)c1)N1CCOCC1.
What is the InChIKey of [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate?
The InChIKey is VQNMCSVRBDJNQG-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-10-2-1-9(7-11(10)14)8-15-19-12(17)16-3-5-18-6-4-16/h1-2,7-8H,3-6H2/b15-8+.
What are the key properties of [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate?
[(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate has a molecular weight of 270.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4-difluorophenyl)methylideneamino] morpholine-4-carboxylate is sourced from PubChem (CID 11637580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).