N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide

C12H17F2NO2 — CID 170084495

IUPACN-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide
SMILESC=C(F)/C(F)=C\C=C\OCC(=O)NCCCC
InChIInChI=1S/C12H17F2NO2/c1-3-4-7-15-12(16)9-17-8-5-6-11(14)10(2)13/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)/b8-5+,11-6+
InChIKeyKQCMJSIQHUXPDY-XSIURBDDSA-N
MW245.27 g/mol
LogP2.77
Rot. Bonds8

About N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide

N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide (PubChem CID 170084495) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide
PubChem CID170084495
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC NameN-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide
SMILESC=C(F)/C(F)=C\C=C\OCC(=O)NCCCC
InChIInChI=1S/C12H17F2NO2/c1-3-4-7-15-12(16)9-17-8-5-6-11(14)10(2)13/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)/b8-5+,11-6+
InChIKeyKQCMJSIQHUXPDY-XSIURBDDSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide?
The IUPAC name of N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide (CID 170084495) is N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide.
What is the SMILES notation for N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide?
The canonical SMILES for N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide is C=C(F)/C(F)=C\C=C\OCC(=O)NCCCC.
What is the InChIKey of N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide?
The InChIKey is KQCMJSIQHUXPDY-XSIURBDDSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-3-4-7-15-12(16)9-17-8-5-6-11(14)10(2)13/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)/b8-5+,11-6+.
What are the key properties of N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide?
N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide has a molecular weight of 245.27 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(1E,3E)-4,5-difluorohexa-1,3,5-trienoxy]acetamide is sourced from PubChem (CID 170084495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).