N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

C16H18F3NO3 — CID 171600045

IUPACN-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESC=CC=Cc1cc(OC)c(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C16H18F3NO3/c1-4-5-6-11-9-14(23-3)12(10-13(11)22-2)7-8-20-15(21)16(17,18)19/h4-6,9-10H,1,7-8H2,2-3H3,(H,20,21)
InChIKeyHCRPVDOFEROSCQ-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.12
Rot. Bonds7

About N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 171600045) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID171600045
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC NameN-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESC=CC=Cc1cc(OC)c(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C16H18F3NO3/c1-4-5-6-11-9-14(23-3)12(10-13(11)22-2)7-8-20-15(21)16(17,18)19/h4-6,9-10H,1,7-8H2,2-3H3,(H,20,21)
InChIKeyHCRPVDOFEROSCQ-UHFFFAOYSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
CID 91740311
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]prop-2-enamide
CID 11323718
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
CID 101334421
1-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)propan-2-amine
CID 171600059
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide
CID 58838534
N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 165362004
methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
CID 155681598
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 171600045) is N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is C=CC=Cc1cc(OC)c(CCNC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is HCRPVDOFEROSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-4-5-6-11-9-14(23-3)12(10-13(11)22-2)7-8-20-15(21)16(17,18)19/h4-6,9-10H,1,7-8H2,2-3H3,(H,20,21).
What are the key properties of N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 329.32 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).