methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate

C4H4Cl3FO3 — CID 134907495

IUPACmethyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate
SMILESCOC(=O)C(Cl)OC(F)(Cl)Cl
InChIInChI=1S/C4H4Cl3FO3/c1-10-3(9)2(5)11-4(6,7)8/h2H,1H3
InChIKeyIETYSUPRVOSGHE-UHFFFAOYSA-N
MW225.43 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate

methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate (PubChem CID 134907495) has the molecular formula C4H4Cl3FO3 and a molecular weight of 225.43 g/mol. Its IUPAC name is methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate
PubChem CID134907495
Molecular FormulaC4H4Cl3FO3
Molecular Weight225.43 g/mol
Exact Mass223.92
IUPAC Namemethyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate
SMILESCOC(=O)C(Cl)OC(F)(Cl)Cl
InChIInChI=1S/C4H4Cl3FO3/c1-10-3(9)2(5)11-4(6,7)8/h2H,1H3
InChIKeyIETYSUPRVOSGHE-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2S,3R)-2-chloro-3-fluorobutanoate
CID 124708312
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
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methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
methyl 4-acetyl-2,4-dichloro-5-oxohexanoate
CID 12670611
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate?
The IUPAC name of methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate (CID 134907495) is methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate.
What is the SMILES notation for methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate?
The canonical SMILES for methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate is COC(=O)C(Cl)OC(F)(Cl)Cl.
What is the InChIKey of methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate?
The InChIKey is IETYSUPRVOSGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3FO3/c1-10-3(9)2(5)11-4(6,7)8/h2H,1H3.
What are the key properties of methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate?
methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate has a molecular weight of 225.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate is sourced from PubChem (CID 134907495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).