2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide

C20H26F3NO3 — CID 164682917

IUPAC2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide
SMILESCCCC[C@@](C)(/C=C/CN(C)C(=O)C(F)(F)F)c1ccc(OC)c(C=O)c1
InChIInChI=1S/C20H26F3NO3/c1-5-6-10-19(2,11-7-12-24(3)18(26)20(21,22)23)16-8-9-17(27-4)15(13-16)14-25/h7-9,11,13-14H,5-6,10,12H2,1-4H3/b11-7+/t19-/m0/s1
InChIKeyQXYQKKOCBAMFIR-SSVWKNEZSA-N
MW385.43 g/mol
LogP4.53
Rot. Bonds9

About 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide

2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide (PubChem CID 164682917) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide
PubChem CID164682917
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide
SMILESCCCC[C@@](C)(/C=C/CN(C)C(=O)C(F)(F)F)c1ccc(OC)c(C=O)c1
InChIInChI=1S/C20H26F3NO3/c1-5-6-10-19(2,11-7-12-24(3)18(26)20(21,22)23)16-8-9-17(27-4)15(13-16)14-25/h7-9,11,13-14H,5-6,10,12H2,1-4H3/b11-7+/t19-/m0/s1
InChIKeyQXYQKKOCBAMFIR-SSVWKNEZSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide (CID 164682917) is 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide is CCCC[C@@](C)(/C=C/CN(C)C(=O)C(F)(F)F)c1ccc(OC)c(C=O)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide?
The InChIKey is QXYQKKOCBAMFIR-SSVWKNEZSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-5-6-10-19(2,11-7-12-24(3)18(26)20(21,22)23)16-8-9-17(27-4)15(13-16)14-25/h7-9,11,13-14H,5-6,10,12H2,1-4H3/b11-7+/t19-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide?
2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide has a molecular weight of 385.43 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E,4S)-4-(3-formyl-4-methoxyphenyl)-4-methyloct-2-enyl]-N-methylacetamide is sourced from PubChem (CID 164682917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).