N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide

C17H28F3NO — CID 9498580

IUPACN-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide
SMILESCCCCCC/C=C/[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C17H28F3NO/c1-2-3-4-5-6-10-13-15(14-11-8-7-9-12-14)21-16(22)17(18,19)20/h10,13-15H,2-9,11-12H2,1H3,(H,21,22)/b13-10+/t15-/m1/s1
InChIKeySSGXICUYACVZAB-NRMKIYEFSA-N
MW319.41 g/mol
LogP5.14
Rot. Bonds8

About N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide

N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 9498580) has the molecular formula C17H28F3NO and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID9498580
Molecular FormulaC17H28F3NO
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC NameN-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide
SMILESCCCCCC/C=C/[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C17H28F3NO/c1-2-3-4-5-6-10-13-15(14-11-8-7-9-12-14)21-16(22)17(18,19)20/h10,13-15H,2-9,11-12H2,1H3,(H,21,22)/b13-10+/t15-/m1/s1
InChIKeySSGXICUYACVZAB-NRMKIYEFSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide (CID 9498580) is N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide is CCCCCC/C=C/[C@@H](NC(=O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is SSGXICUYACVZAB-NRMKIYEFSA-N. The full InChI is InChI=1S/C17H28F3NO/c1-2-3-4-5-6-10-13-15(14-11-8-7-9-12-14)21-16(22)17(18,19)20/h10,13-15H,2-9,11-12H2,1H3,(H,21,22)/b13-10+/t15-/m1/s1.
What are the key properties of N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide?
N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 319.41 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-cyclohexylnon-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 9498580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).