N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide

C10H13FN2O2 — CID 143768629

IUPACN'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide
SMILESC=C/C(=C\C(F)=C/C)NC(=O)CC(N)=O
InChIInChI=1S/C10H13FN2O2/c1-3-7(11)5-8(4-2)13-10(15)6-9(12)14/h3-5H,2,6H2,1H3,(H2,12,14)(H,13,15)/b7-3+,8-5+
InChIKeyBPJWJKJAYDUCIA-IUMFQGNOSA-N
MW212.22 g/mol
LogP0.92
Rot. Bonds5

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

N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide (PubChem CID 143768629) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide.

Molecular Properties

Compound NameN'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide
PubChem CID143768629
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC NameN'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide
SMILESC=C/C(=C\C(F)=C/C)NC(=O)CC(N)=O
InChIInChI=1S/C10H13FN2O2/c1-3-7(11)5-8(4-2)13-10(15)6-9(12)14/h3-5H,2,6H2,1H3,(H2,12,14)(H,13,15)/b7-3+,8-5+
InChIKeyBPJWJKJAYDUCIA-IUMFQGNOSA-N
XLogP0.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
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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Related Compounds

N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]acetamide
CID 122651083
N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]acetamide
CID 129044140
N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]acetamide
CID 142251873
N-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]propanamide
CID 143108414
N'-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768642
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768818
N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
CID 143768920
N-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]propanamide
CID 145422849
N-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-3-oxobutanamide
CID 145550627
N-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]acetamide
CID 141929066
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide
CID 143657563
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
CID 143768460

Frequently Asked Questions

What is the IUPAC name of N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide?
The IUPAC name of N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide (CID 143768629) is N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide.
What is the SMILES notation for N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide?
The canonical SMILES for N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide is C=C/C(=C\C(F)=C/C)NC(=O)CC(N)=O.
What is the InChIKey of N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide?
The InChIKey is BPJWJKJAYDUCIA-IUMFQGNOSA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-3-7(11)5-8(4-2)13-10(15)6-9(12)14/h3-5H,2,6H2,1H3,(H2,12,14)(H,13,15)/b7-3+,8-5+.
What are the key properties of N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide?
N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide has a molecular weight of 212.22 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 N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide is sourced from PubChem (CID 143768629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).