1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide

C11H13FN2O2 — CID 143768512

IUPAC1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(/NC(=O)C1(C(N)=O)CC1)C(=C)F
InChIInChI=1S/C11H13FN2O2/c1-3-4-8(7(2)12)14-10(16)11(5-6-11)9(13)15/h3-4H,1-2,5-6H2,(H2,13,15)(H,14,16)/b8-4+
InChIKeyHCHTYZPVAAYYFH-XBXARRHUSA-N
MW224.23 g/mol
LogP0.92
Rot. Bonds5

About 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide

1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 143768512) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide
PubChem CID143768512
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(/NC(=O)C1(C(N)=O)CC1)C(=C)F
InChIInChI=1S/C11H13FN2O2/c1-3-4-8(7(2)12)14-10(16)11(5-6-11)9(13)15/h3-4H,1-2,5-6H2,(H2,13,15)(H,14,16)/b8-4+
InChIKeyHCHTYZPVAAYYFH-XBXARRHUSA-N
XLogP0.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
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)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide (CID 143768512) is 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide is C=C/C=C(/NC(=O)C1(C(N)=O)CC1)C(=C)F.
What is the InChIKey of 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is HCHTYZPVAAYYFH-XBXARRHUSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-3-4-8(7(2)12)14-10(16)11(5-6-11)9(13)15/h3-4H,1-2,5-6H2,(H2,13,15)(H,14,16)/b8-4+.
What are the key properties of 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide?
1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 224.23 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143768512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).