4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine

C11H13FN2O2 — CID 118242656

IUPAC4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine
SMILESO=C=NC1=CC(N2CCOCC2)=CC(F)C1
InChIInChI=1S/C11H13FN2O2/c12-9-5-10(13-8-15)7-11(6-9)14-1-3-16-4-2-14/h6-7,9H,1-5H2
InChIKeyXHQWNQDHNIOBFX-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.16
Rot. Bonds2

About 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine

4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine (PubChem CID 118242656) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine.

Molecular Properties

Compound Name4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine
PubChem CID118242656
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine
SMILESO=C=NC1=CC(N2CCOCC2)=CC(F)C1
InChIInChI=1S/C11H13FN2O2/c12-9-5-10(13-8-15)7-11(6-9)14-1-3-16-4-2-14/h6-7,9H,1-5H2
InChIKeyXHQWNQDHNIOBFX-UHFFFAOYSA-N
XLogP1.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine?
The IUPAC name of 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine (CID 118242656) is 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine.
What is the SMILES notation for 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine?
The canonical SMILES for 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine is O=C=NC1=CC(N2CCOCC2)=CC(F)C1.
What is the InChIKey of 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine?
The InChIKey is XHQWNQDHNIOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-9-5-10(13-8-15)7-11(6-9)14-1-3-16-4-2-14/h6-7,9H,1-5H2.
What are the key properties of 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine?
4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine has a molecular weight of 224.23 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-isocyanatocyclohexa-1,5-dien-1-yl)morpholine is sourced from PubChem (CID 118242656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).