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

C12H15FN2O2 — CID 143768581

IUPAC1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C(=C)F)N(C)C(=O)C1(C(N)=O)CC1
InChIInChI=1S/C12H15FN2O2/c1-4-5-9(8(2)13)15(3)11(17)12(6-7-12)10(14)16/h4-5H,1-2,6-7H2,3H3,(H2,14,16)/b9-5+
InChIKeyVTLSQNVULZYZEH-WEVVVXLNSA-N
MW238.26 g/mol
LogP1.26
Rot. Bonds5

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

1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide (PubChem CID 143768581) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
PubChem CID143768581
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESC=C/C=C(\C(=C)F)N(C)C(=O)C1(C(N)=O)CC1
InChIInChI=1S/C12H15FN2O2/c1-4-5-9(8(2)13)15(3)11(17)12(6-7-12)10(14)16/h4-5H,1-2,6-7H2,3H3,(H2,14,16)/b9-5+
InChIKeyVTLSQNVULZYZEH-WEVVVXLNSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.26
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)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide (CID 143768581) is 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide is C=C/C=C(\C(=C)F)N(C)C(=O)C1(C(N)=O)CC1.
What is the InChIKey of 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is VTLSQNVULZYZEH-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-4-5-9(8(2)13)15(3)11(17)12(6-7-12)10(14)16/h4-5H,1-2,6-7H2,3H3,(H2,14,16)/b9-5+.
What are the key properties of 1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide?
1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 238.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 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]-1-N'-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 143768581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).