ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide

C12H20FNO2 — CID 171647225

IUPACethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide
SMILESC=C/C(=C\C(=C)OCF)N(C)C(C)=O.CC
InChIInChI=1S/C10H14FNO2.C2H6/c1-5-10(12(4)9(3)13)6-8(2)14-7-11;1-2/h5-6H,1-2,7H2,3-4H3;1-2H3/b10-6+;
InChIKeyMAOZLSHLQONJFP-AAGWESIMSA-N
MW229.29 g/mol
LogP3.02
Rot. Bonds5

About ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide

ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide (PubChem CID 171647225) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide.

Molecular Properties

Compound Nameethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide
PubChem CID171647225
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Nameethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide
SMILESC=C/C(=C\C(=C)OCF)N(C)C(C)=O.CC
InChIInChI=1S/C10H14FNO2.C2H6/c1-5-10(12(4)9(3)13)6-8(2)14-7-11;1-2/h5-6H,1-2,7H2,3-4H3;1-2H3/b10-6+;
InChIKeyMAOZLSHLQONJFP-AAGWESIMSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-1,6-dimethylpyridin-2(1H)-one
CID 71362233
N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide
CID 171647226
N-methyl-N-(2H-pyran-4-yl)acetamide
CID 89157245
1-[4-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123284533
N-[2-[[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 142161971
(Z)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methoxy-N-methylbut-2-enamide
CID 156120470
N-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N-methylformamide
CID 145176136

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide?
The IUPAC name of ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide (CID 171647225) is ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide.
What is the SMILES notation for ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide?
The canonical SMILES for ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide is C=C/C(=C\C(=C)OCF)N(C)C(C)=O.CC.
What is the InChIKey of ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide?
The InChIKey is MAOZLSHLQONJFP-AAGWESIMSA-N. The full InChI is InChI=1S/C10H14FNO2.C2H6/c1-5-10(12(4)9(3)13)6-8(2)14-7-11;1-2/h5-6H,1-2,7H2,3-4H3;1-2H3/b10-6+;.
What are the key properties of ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide?
ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide has a molecular weight of 229.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-5-(fluoromethoxy)hexa-1,3,5-trien-3-yl]-N-methylacetamide is sourced from PubChem (CID 171647225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).