4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine

C13H18FNO — CID 167284429

IUPAC4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine
SMILESCCC1=CCC=C(N2CCOCC2)C(F)=C1
InChIInChI=1S/C13H18FNO/c1-2-11-4-3-5-13(12(14)10-11)15-6-8-16-9-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyXZZBCSWKGFHJBB-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.80
Rot. Bonds2

About 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine

4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine (PubChem CID 167284429) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine.

Molecular Properties

Compound Name4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine
PubChem CID167284429
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine
SMILESCCC1=CCC=C(N2CCOCC2)C(F)=C1
InChIInChI=1S/C13H18FNO/c1-2-11-4-3-5-13(12(14)10-11)15-6-8-16-9-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyXZZBCSWKGFHJBB-UHFFFAOYSA-N
XLogP2.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine?
The IUPAC name of 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine (CID 167284429) is 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine.
What is the SMILES notation for 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine?
The canonical SMILES for 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine is CCC1=CCC=C(N2CCOCC2)C(F)=C1.
What is the InChIKey of 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine?
The InChIKey is XZZBCSWKGFHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-2-11-4-3-5-13(12(14)10-11)15-6-8-16-9-7-15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine?
4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine has a molecular weight of 223.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-7-fluorocyclohepta-1,4,6-trien-1-yl)morpholine is sourced from PubChem (CID 167284429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).