2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide

C12H17F3N2O — CID 162581895

IUPAC2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
SMILESC/C=C\C=C/N(C[C@@H]1CCCN1)C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-2-3-4-8-17(11(18)12(13,14)15)9-10-6-5-7-16-10/h2-4,8,10,16H,5-7,9H2,1H3/b3-2-,8-4-/t10-/m0/s1
InChIKeyDCHBVGSQAIIUJM-CGJBAMLBSA-N
MW262.27 g/mol
LogP2.22
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide

2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide (PubChem CID 162581895) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
PubChem CID162581895
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
SMILESC/C=C\C=C/N(C[C@@H]1CCCN1)C(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-2-3-4-8-17(11(18)12(13,14)15)9-10-6-5-7-16-10/h2-4,8,10,16H,5-7,9H2,1H3/b3-2-,8-4-/t10-/m0/s1
InChIKeyDCHBVGSQAIIUJM-CGJBAMLBSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide (CID 162581895) is 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide is C/C=C\C=C/N(C[C@@H]1CCCN1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is DCHBVGSQAIIUJM-CGJBAMLBSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-2-3-4-8-17(11(18)12(13,14)15)9-10-6-5-7-16-10/h2-4,8,10,16H,5-7,9H2,1H3/b3-2-,8-4-/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide?
2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 262.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1Z,3Z)-penta-1,3-dienyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 162581895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).