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

C12H19FN2O2 — CID 143768459

IUPACethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
SMILESC=C/C=C(\C(=C)F)N(C)C(=O)CC(N)=O.CC
InChIInChI=1S/C10H13FN2O2.C2H6/c1-4-5-8(7(2)11)13(3)10(15)6-9(12)14;1-2/h4-5H,1-2,6H2,3H3,(H2,12,14);1-2H3/b8-5+;
InChIKeyMXAMIUIJQJFTTH-HAAWTFQLSA-N
MW242.29 g/mol
LogP1.90
Rot. Bonds5

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

ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide (PubChem CID 143768459) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide.

Molecular Properties

Compound Nameethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
PubChem CID143768459
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Nameethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
SMILESC=C/C=C(\C(=C)F)N(C)C(=O)CC(N)=O.CC
InChIInChI=1S/C10H13FN2O2.C2H6/c1-4-5-8(7(2)11)13(3)10(15)6-9(12)14;1-2/h4-5H,1-2,6H2,3H3,(H2,12,14);1-2H3/b8-5+;
InChIKeyMXAMIUIJQJFTTH-HAAWTFQLSA-N
XLogP1.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.90
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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Related Compounds

1-N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 143768581
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'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768818
1-N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 143768916
N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
CID 143768920
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
CID 143768460
N,N'-bis[(2E,4Z)-hexa-2,4-dien-3-yl]propanediamide
CID 117691825
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide;N-methylmethanamine
CID 143657562
N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768501
ethane;N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
CID 143768573
N'-[(3E)-hexa-1,3,5-trien-3-yl]-N,N'-dimethylpropanediamide
CID 143768574

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide?
The IUPAC name of ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide (CID 143768459) is ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide.
What is the SMILES notation for ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide?
The canonical SMILES for ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide is C=C/C=C(\C(=C)F)N(C)C(=O)CC(N)=O.CC.
What is the InChIKey of ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide?
The InChIKey is MXAMIUIJQJFTTH-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H13FN2O2.C2H6/c1-4-5-8(7(2)11)13(3)10(15)6-9(12)14;1-2/h4-5H,1-2,6H2,3H3,(H2,12,14);1-2H3/b8-5+;.
What are the key properties of ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide?
ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide has a molecular weight of 242.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide is sourced from PubChem (CID 143768459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).