1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide

C13H17FN2O2 — CID 143768916

IUPAC1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(C(\F)=C/C)/N(C)C(=O)C1(C(N)=O)CC1
InChIInChI=1S/C13H17FN2O2/c1-4-6-10(9(14)5-2)16(3)12(18)13(7-8-13)11(15)17/h4-6H,1,7-8H2,2-3H3,(H2,15,17)/b9-5+,10-6+
InChIKeyBFIONEBTEHZRCX-NXZHAISVSA-N
MW252.29 g/mol
LogP1.65
Rot. Bonds5

About 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide

1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide (PubChem CID 143768916) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
PubChem CID143768916
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(C(\F)=C/C)/N(C)C(=O)C1(C(N)=O)CC1
InChIInChI=1S/C13H17FN2O2/c1-4-6-10(9(14)5-2)16(3)12(18)13(7-8-13)11(15)17/h4-6H,1,7-8H2,2-3H3,(H2,15,17)/b9-5+,10-6+
InChIKeyBFIONEBTEHZRCX-NXZHAISVSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide (CID 143768916) is 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide is C=C/C=C(C(\F)=C/C)/N(C)C(=O)C1(C(N)=O)CC1.
What is the InChIKey of 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is BFIONEBTEHZRCX-NXZHAISVSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-4-6-10(9(14)5-2)16(3)12(18)13(7-8-13)11(15)17/h4-6H,1,7-8H2,2-3H3,(H2,15,17)/b9-5+,10-6+.
What are the key properties of 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 252.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143768916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).