N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide

C13H19F2NO — CID 176929371

IUPACN-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide
SMILESC/C=C\C(NC(=O)CC)=C(/C=C/C(F)F)CC
InChIInChI=1S/C13H19F2NO/c1-4-7-11(16-13(17)6-3)10(5-2)8-9-12(14)15/h4,7-9,12H,5-6H2,1-3H3,(H,16,17)/b7-4-,9-8+,11-10+
InChIKeyGCPQWBKQEYAUSG-NEEATTCUSA-N
MW243.30 g/mol
LogP3.57
Rot. Bonds6

About N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide

N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide (PubChem CID 176929371) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide
PubChem CID176929371
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC NameN-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide
SMILESC/C=C\C(NC(=O)CC)=C(/C=C/C(F)F)CC
InChIInChI=1S/C13H19F2NO/c1-4-7-11(16-13(17)6-3)10(5-2)8-9-12(14)15/h4,7-9,12H,5-6H2,1-3H3,(H,16,17)/b7-4-,9-8+,11-10+
InChIKeyGCPQWBKQEYAUSG-NEEATTCUSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide?
The IUPAC name of N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide (CID 176929371) is N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide.
What is the SMILES notation for N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide?
The canonical SMILES for N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide is C/C=C\C(NC(=O)CC)=C(/C=C/C(F)F)CC.
What is the InChIKey of N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide?
The InChIKey is GCPQWBKQEYAUSG-NEEATTCUSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-4-7-11(16-13(17)6-3)10(5-2)8-9-12(14)15/h4,7-9,12H,5-6H2,1-3H3,(H,16,17)/b7-4-,9-8+,11-10+.
What are the key properties of N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide?
N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide has a molecular weight of 243.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide is sourced from PubChem (CID 176929371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).