N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide

C14H19BrF3NO — CID 162601212

IUPACN-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide
SMILESC/C=C(Br)\C=C(/C=C\CC)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-3-5-7-11(10-12(15)4-2)8-6-9-19-13(20)14(16,17)18/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,19,20)/b7-5-,11-10+,12-4+
InChIKeyXGLYOLFOWNUMQW-FQHFPLNYSA-N
MW354.21 g/mol
LogP4.64
Rot. Bonds7

About N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide

N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide (PubChem CID 162601212) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide
PubChem CID162601212
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide
SMILESC/C=C(Br)\C=C(/C=C\CC)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-3-5-7-11(10-12(15)4-2)8-6-9-19-13(20)14(16,17)18/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,19,20)/b7-5-,11-10+,12-4+
InChIKeyXGLYOLFOWNUMQW-FQHFPLNYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide (CID 162601212) is N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide is C/C=C(Br)\C=C(/C=C\CC)CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide?
The InChIKey is XGLYOLFOWNUMQW-FQHFPLNYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-3-5-7-11(10-12(15)4-2)8-6-9-19-13(20)14(16,17)18/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,19,20)/b7-5-,11-10+,12-4+.
What are the key properties of N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide?
N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide has a molecular weight of 354.21 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6E)-6-bromo-4-[(Z)-but-1-enyl]octa-4,6-dienyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162601212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).