2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide

C16H19F3INO2 — CID 86760842

IUPAC2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide
SMILESCOc1ccc(I)c(CCN(CC=C(C)C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H19F3INO2/c1-11(2)6-8-21(15(22)16(17,18)19)9-7-12-10-13(23-3)4-5-14(12)20/h4-6,10H,7-9H2,1-3H3
InChIKeyFYEGBRIXPRSPFL-UHFFFAOYSA-N
MW441.23 g/mol
LogP4.20
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide

2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide (PubChem CID 86760842) has the molecular formula C16H19F3INO2 and a molecular weight of 441.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide
PubChem CID86760842
Molecular FormulaC16H19F3INO2
Molecular Weight441.23 g/mol
Exact Mass441.04
IUPAC Name2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide
SMILESCOc1ccc(I)c(CCN(CC=C(C)C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H19F3INO2/c1-11(2)6-8-21(15(22)16(17,18)19)9-7-12-10-13(23-3)4-5-14(12)20/h4-6,10H,7-9H2,1-3H3
InChIKeyFYEGBRIXPRSPFL-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
3-(2-iodo-5-methoxyphenyl)-N,N-dimethylpropanamide
CID 14025499
2,2,2-trifluoro-N-(3-methylbut-2-enyl)-N-(2-oxoethyl)acetamide
CID 86081345
2-(2-iodo-5-methoxyphenyl)acetaldehyde
CID 18627927
1-iodo-4-methoxy-2-(7-methoxyheptyl)benzene
CID 71011594
N,N-bis[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 68534392
4-methoxy-2-(3-methylbut-2-enyl)phenol
CID 11819902
1-iodo-4-methoxy-2-(trifluoromethoxy)benzene
CID 53415973
methyl 2-[(6-methoxynaphthalen-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 23091390
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 115191281
1-iodo-4-methoxy-2-(2-methylprop-2-enoxy)benzene
CID 166445394

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide (CID 86760842) is 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide is COc1ccc(I)c(CCN(CC=C(C)C)C(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide?
The InChIKey is FYEGBRIXPRSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3INO2/c1-11(2)6-8-21(15(22)16(17,18)19)9-7-12-10-13(23-3)4-5-14(12)20/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide?
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide has a molecular weight of 441.23 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]-N-(3-methylbut-2-enyl)acetamide is sourced from PubChem (CID 86760842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).