2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide

C14H18F3NO — CID 134894018

IUPAC2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide
SMILESC=C/C=C/CCN(C#CCCCC)C(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-3-5-7-9-11-18(12-10-8-6-4-2)13(19)14(15,16)17/h3,5,7H,1,4,6,8-9,11H2,2H3/b7-5+
InChIKeyJOYORKHAMIYWIT-FNORWQNLSA-N
MW273.30 g/mol
LogP3.66
Rot. Bonds6

About 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide

2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide (PubChem CID 134894018) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide
PubChem CID134894018
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide
SMILESC=C/C=C/CCN(C#CCCCC)C(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-3-5-7-9-11-18(12-10-8-6-4-2)13(19)14(15,16)17/h3,5,7H,1,4,6,8-9,11H2,2H3/b7-5+
InChIKeyJOYORKHAMIYWIT-FNORWQNLSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide (CID 134894018) is 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide is C=C/C=C/CCN(C#CCCCC)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide?
The InChIKey is JOYORKHAMIYWIT-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-3-5-7-9-11-18(12-10-8-6-4-2)13(19)14(15,16)17/h3,5,7H,1,4,6,8-9,11H2,2H3/b7-5+.
What are the key properties of 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide?
2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide has a molecular weight of 273.30 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]-N-hex-1-ynylacetamide is sourced from PubChem (CID 134894018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).