2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide

C21H38F3NO — CID 122450235

IUPAC2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CC)NC(=O)C(F)(F)F
InChIInChI=1S/C21H38F3NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)25-20(26)21(22,23)24/h17-19H,3-16H2,1-2H3,(H,25,26)/b18-17+/t19-/m0/s1
InChIKeyDPSXOHNDMOKHFM-QZZNQRLBSA-N
MW377.54 g/mol
LogP7.09
Rot. Bonds16

About 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide

2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide (PubChem CID 122450235) has the molecular formula C21H38F3NO and a molecular weight of 377.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide
PubChem CID122450235
Molecular FormulaC21H38F3NO
Molecular Weight377.54 g/mol
Exact Mass377.29
IUPAC Name2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CC)NC(=O)C(F)(F)F
InChIInChI=1S/C21H38F3NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)25-20(26)21(22,23)24/h17-19H,3-16H2,1-2H3,(H,25,26)/b18-17+/t19-/m0/s1
InChIKeyDPSXOHNDMOKHFM-QZZNQRLBSA-N
XLogP7.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 57.09
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 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide (CID 122450235) is 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide is CCCCCCCCCCCCCC/C=C/[C@H](CC)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide?
The InChIKey is DPSXOHNDMOKHFM-QZZNQRLBSA-N. The full InChI is InChI=1S/C21H38F3NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)25-20(26)21(22,23)24/h17-19H,3-16H2,1-2H3,(H,25,26)/b18-17+/t19-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide?
2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide has a molecular weight of 377.54 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E,3S)-nonadec-4-en-3-yl]acetamide is sourced from PubChem (CID 122450235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).