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

C10H13FN2O2 — CID 143768818

IUPACN'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
SMILESC=C/C=C(/NC(=O)CC(=O)NC)C(=C)F
InChIInChI=1S/C10H13FN2O2/c1-4-5-8(7(2)11)13-10(15)6-9(14)12-3/h4-5H,1-2,6H2,3H3,(H,12,14)(H,13,15)/b8-5+
InChIKeyJSZRIMDALZGUON-VMPITWQZSA-N
MW212.22 g/mol
LogP0.79
Rot. Bonds5

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

N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide (PubChem CID 143768818) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
PubChem CID143768818
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC NameN'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
SMILESC=C/C=C(/NC(=O)CC(=O)NC)C(=C)F
InChIInChI=1S/C10H13FN2O2/c1-4-5-8(7(2)11)13-10(15)6-9(14)12-3/h4-5H,1-2,6H2,3H3,(H,12,14)(H,13,15)/b8-5+
InChIKeyJSZRIMDALZGUON-VMPITWQZSA-N
XLogP0.79
TPSA58.20 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 ≤ 50.79
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

4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768469
N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide
CID 143768629
N'-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768642
N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
CID 143768920
6-(difluoromethyl)-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 133617651
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
CID 143768460
4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methylbutanamide
CID 143768560
N'-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-N-methylpropanediamide
CID 89467841
N,N'-bis[(2E,4Z)-hexa-2,4-dien-3-yl]propanediamide
CID 117691825
N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 123585137
3-(ethylamino)-N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 142136374
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide;N-methylmethanamine
CID 143657562

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
The IUPAC name of N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide (CID 143768818) is N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide.
What is the SMILES notation for N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
The canonical SMILES for N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide is C=C/C=C(/NC(=O)CC(=O)NC)C(=C)F.
What is the InChIKey of N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
The InChIKey is JSZRIMDALZGUON-VMPITWQZSA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-4-5-8(7(2)11)13-10(15)6-9(14)12-3/h4-5H,1-2,6H2,3H3,(H,12,14)(H,13,15)/b8-5+.
What are the key properties of N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide?
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide has a molecular weight of 212.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide is sourced from PubChem (CID 143768818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).