(2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one

C13H18FNO2 — CID 145081712

IUPAC(2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one
SMILESC=C(C)/C=C\C(F)=C(/C)C(=O)N1CCOCC1
InChIInChI=1S/C13H18FNO2/c1-10(2)4-5-12(14)11(3)13(16)15-6-8-17-9-7-15/h4-5H,1,6-9H2,2-3H3/b5-4-,12-11-
InChIKeyPBRJUYJROBSOSE-NHTRZOJKSA-N
MW239.29 g/mol
LogP2.22
Rot. Bonds3

About (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one

(2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one (PubChem CID 145081712) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one
PubChem CID145081712
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one
SMILESC=C(C)/C=C\C(F)=C(/C)C(=O)N1CCOCC1
InChIInChI=1S/C13H18FNO2/c1-10(2)4-5-12(14)11(3)13(16)15-6-8-17-9-7-15/h4-5H,1,6-9H2,2-3H3/b5-4-,12-11-
InChIKeyPBRJUYJROBSOSE-NHTRZOJKSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one?
The IUPAC name of (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one (CID 145081712) is (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one is C=C(C)/C=C\C(F)=C(/C)C(=O)N1CCOCC1.
What is the InChIKey of (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one?
The InChIKey is PBRJUYJROBSOSE-NHTRZOJKSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(2)4-5-12(14)11(3)13(16)15-6-8-17-9-7-15/h4-5H,1,6-9H2,2-3H3/b5-4-,12-11-.
What are the key properties of (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one?
(2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one has a molecular weight of 239.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-fluoro-2,6-dimethyl-1-morpholin-4-ylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 145081712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).