2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide

C11H11F3INO2 — CID 87198621

IUPAC2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CC(I)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3INO2/c1-18-8-4-2-3-7(5-8)6-9(15)16-10(17)11(12,13)14/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyDFERLURJOFWRJB-UHFFFAOYSA-N
MW373.11 g/mol
LogP2.68
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide

2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 87198621) has the molecular formula C11H11F3INO2 and a molecular weight of 373.11 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide
PubChem CID87198621
Molecular FormulaC11H11F3INO2
Molecular Weight373.11 g/mol
Exact Mass372.98
IUPAC Name2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CC(I)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3INO2/c1-18-8-4-2-3-7(5-8)6-9(15)16-10(17)11(12,13)14/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyDFERLURJOFWRJB-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.11
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954
6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
CID 68539848
2,2,2-trifluoro-N-[2-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]acetamide
CID 108933536
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184938
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311417
1-(2-hydroxy-2-phenylpropyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 111334657
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide (CID 87198621) is 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(CC(I)NC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is DFERLURJOFWRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO2/c1-18-8-4-2-3-7(5-8)6-9(15)16-10(17)11(12,13)14/h2-5,9H,6H2,1H3,(H,16,17).
What are the key properties of 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide?
2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 373.11 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 87198621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).