2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide

C15H16F3NO4 — CID 101334421

IUPAC2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
SMILESCOc1cc(C#CCO)c(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C15H16F3NO4/c1-22-12-8-10(4-3-7-20)11(9-13(12)23-2)5-6-19-14(21)15(16,17)18/h8-9,20H,5-7H2,1-2H3,(H,19,21)
InChIKeyXOYUFOPHSZDMAW-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.27
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide (PubChem CID 101334421) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
PubChem CID101334421
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
SMILESCOc1cc(C#CCO)c(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C15H16F3NO4/c1-22-12-8-10(4-3-7-20)11(9-13(12)23-2)5-6-19-14(21)15(16,17)18/h8-9,20H,5-7H2,1-2H3,(H,19,21)
InChIKeyXOYUFOPHSZDMAW-UHFFFAOYSA-N
XLogP1.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
CID 170457050
methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592679
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
2,2,3,3,3-pentafluoro-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 584158
2,6-dimethoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934768
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide (CID 101334421) is 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide is COc1cc(C#CCO)c(CCNC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide?
The InChIKey is XOYUFOPHSZDMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-22-12-8-10(4-3-7-20)11(9-13(12)23-2)5-6-19-14(21)15(16,17)18/h8-9,20H,5-7H2,1-2H3,(H,19,21).
What are the key properties of 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide has a molecular weight of 331.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide is sourced from PubChem (CID 101334421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).