2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide

C12H11F3INO4 — CID 175078994

IUPAC2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESCOc1cc(C(I)CNC(=O)C(F)(F)F)cc2c1OCO2
InChIInChI=1S/C12H11F3INO4/c1-19-8-2-6(3-9-10(8)21-5-20-9)7(16)4-17-11(18)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,18)
InChIKeyMCUAHOONCIOYHB-UHFFFAOYSA-N
MW417.12 g/mol
LogP2.58
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide (PubChem CID 175078994) has the molecular formula C12H11F3INO4 and a molecular weight of 417.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
PubChem CID175078994
Molecular FormulaC12H11F3INO4
Molecular Weight417.12 g/mol
Exact Mass416.97
IUPAC Name2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESCOc1cc(C(I)CNC(=O)C(F)(F)F)cc2c1OCO2
InChIInChI=1S/C12H11F3INO4/c1-19-8-2-6(3-9-10(8)21-5-20-9)7(16)4-17-11(18)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,18)
InChIKeyMCUAHOONCIOYHB-UHFFFAOYSA-N
XLogP2.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 175078872
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171251884
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide (CID 175078994) is 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide is COc1cc(C(I)CNC(=O)C(F)(F)F)cc2c1OCO2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide?
The InChIKey is MCUAHOONCIOYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3INO4/c1-19-8-2-6(3-9-10(8)21-5-20-9)7(16)4-17-11(18)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,18).
What are the key properties of 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide has a molecular weight of 417.12 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide is sourced from PubChem (CID 175078994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).