methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate

C6H6ClF3O3 — CID 171780436

IUPACmethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCOC(=O)C(CCl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O3/c1-13-5(12)3(2-7)4(11)6(8,9)10/h3H,2H2,1H3
InChIKeyGGCQCDATJKWWPI-UHFFFAOYSA-N
MW218.56 g/mol
LogP1.15
Rot. Bonds3

About methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate

methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 171780436) has the molecular formula C6H6ClF3O3 and a molecular weight of 218.56 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID171780436
Molecular FormulaC6H6ClF3O3
Molecular Weight218.56 g/mol
Exact Mass218.00
IUPAC Namemethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCOC(=O)C(CCl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O3/c1-13-5(12)3(2-7)4(11)6(8,9)10/h3H,2H2,1H3
InChIKeyGGCQCDATJKWWPI-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.56
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-chloro-4,4-difluoro-3-oxobutanoate
CID 13280809
Butanoic acid, 2-chloro-4,4,4-trifluoro-3-oxo-, methyl ester
CID 10976601
Ethyl 4-chloro-2,2-difluoro-3-oxobutanoate
CID 21265387
Methyl 4-chloro-4-fluoro-3-oxobutyrate
CID 22118583
Methyl 4-chloro-4,4-difluoro-3-oxobutanoate
CID 23433540
Methyl 4-chloro-2,2-difluoro-3-oxobutanoate
CID 54263012
Ethyl 4-chloro-2,2,4-trifluoro-3-oxobutanoate
CID 87948222
Ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
Tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780442
Ethyl 2-(chloromethyl)-2,4,4-trifluoro-3-oxobutanoate
CID 175565874
Methyl 2-(chloromethyl)-2,4,4-trifluoro-3-oxobutanoate
CID 175565878
Tert-butyl 2-(chloromethyl)-2,4,4-trifluoro-3-oxobutanoate
CID 175566254

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate (CID 171780436) is methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate is COC(=O)C(CCl)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is GGCQCDATJKWWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O3/c1-13-5(12)3(2-7)4(11)6(8,9)10/h3H,2H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 218.56 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 171780436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).