4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine

C12H15FN2O2 — CID 126756406

IUPAC4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine
SMILESC=C(/C(F)=C/C(=C\C)N=C=O)N1CCOCC1
InChIInChI=1S/C12H15FN2O2/c1-3-11(14-9-16)8-12(13)10(2)15-4-6-17-7-5-15/h3,8H,2,4-7H2,1H3/b11-3+,12-8+
InChIKeyICFUDUVJAWSCEU-ZOADREODSA-N
MW238.26 g/mol
LogP1.93
Rot. Bonds4

About 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine

4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine (PubChem CID 126756406) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine.

Molecular Properties

Compound Name4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine
PubChem CID126756406
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine
SMILESC=C(/C(F)=C/C(=C\C)N=C=O)N1CCOCC1
InChIInChI=1S/C12H15FN2O2/c1-3-11(14-9-16)8-12(13)10(2)15-4-6-17-7-5-15/h3,8H,2,4-7H2,1H3/b11-3+,12-8+
InChIKeyICFUDUVJAWSCEU-ZOADREODSA-N
XLogP1.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine?
The IUPAC name of 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine (CID 126756406) is 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine.
What is the SMILES notation for 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine?
The canonical SMILES for 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine is C=C(/C(F)=C/C(=C\C)N=C=O)N1CCOCC1.
What is the InChIKey of 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine?
The InChIKey is ICFUDUVJAWSCEU-ZOADREODSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-3-11(14-9-16)8-12(13)10(2)15-4-6-17-7-5-15/h3,8H,2,4-7H2,1H3/b11-3+,12-8+.
What are the key properties of 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine?
4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine has a molecular weight of 238.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-3-fluoro-5-isocyanatohepta-1,3,5-trien-2-yl]morpholine is sourced from PubChem (CID 126756406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).