2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide

C19H27F3INO3Si — CID 10885931

IUPAC2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide
SMILESCOc1cc(I)c(CCN(C/C=C\C[Si](C)(C)C)C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C19H27F3INO3Si/c1-26-16-12-14(15(23)13-17(16)27-2)8-10-24(18(25)19(20,21)22)9-6-7-11-28(3,4)5/h6-7,12-13H,8-11H2,1-5H3/b7-6-
InChIKeyUEQHTSRXTBAHAY-SREVYHEPSA-N
MW529.41 g/mol
LogP5.14
Rot. Bonds9

About 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide

2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide (PubChem CID 10885931) has the molecular formula C19H27F3INO3Si and a molecular weight of 529.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide
PubChem CID10885931
Molecular FormulaC19H27F3INO3Si
Molecular Weight529.41 g/mol
Exact Mass529.08
IUPAC Name2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide
SMILESCOc1cc(I)c(CCN(C/C=C\C[Si](C)(C)C)C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C19H27F3INO3Si/c1-26-16-12-14(15(23)13-17(16)27-2)8-10-24(18(25)19(20,21)22)9-6-7-11-28(3,4)5/h6-7,12-13H,8-11H2,1-5H3/b7-6-
InChIKeyUEQHTSRXTBAHAY-SREVYHEPSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-pyrrole-2,5-dione
CID 282938
Acetamide, N-(2-(3,4-dimethoxyphenyl)ethyl)-2,2,2-trifluoro-
CID 592128
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethyl-1H-pyrrole-2,5-dione
CID 3371593
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 592133
N-acetyl-N-((1-(3,4-dimethoxyphenyl)cyclopentyl)methyl)acetamide
CID 659357
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,4,4-trifluorobutanoyl)-3-piperidinamine
CID 23723519
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 69226318
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide
CID 16758985
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide
CID 16758993
1-[4-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 13359062

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide (CID 10885931) is 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide is COc1cc(I)c(CCN(C/C=C\C[Si](C)(C)C)C(=O)C(F)(F)F)cc1OC.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide?
The InChIKey is UEQHTSRXTBAHAY-SREVYHEPSA-N. The full InChI is InChI=1S/C19H27F3INO3Si/c1-26-16-12-14(15(23)13-17(16)27-2)8-10-24(18(25)19(20,21)22)9-6-7-11-28(3,4)5/h6-7,12-13H,8-11H2,1-5H3/b7-6-.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide?
2,2,2-trifluoro-N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide has a molecular weight of 529.41 g/mol, XLogP of 5.14, 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-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]-N-[(Z)-4-trimethylsilylbut-2-enyl]acetamide is sourced from PubChem (CID 10885931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).