dimethyl 2-(chloromethyl)-2-fluoropropanedioate

C6H8ClFO4 — CID 118607733

IUPACdimethyl 2-(chloromethyl)-2-fluoropropanedioate
SMILESCOC(=O)C(F)(CCl)C(=O)OC
InChIInChI=1S/C6H8ClFO4/c1-11-4(9)6(8,3-7)5(10)12-2/h3H2,1-2H3
InChIKeyXAMFGPIOAPOCMM-UHFFFAOYSA-N
MW198.58 g/mol
LogP0.28
Rot. Bonds3

About dimethyl 2-(chloromethyl)-2-fluoropropanedioate

dimethyl 2-(chloromethyl)-2-fluoropropanedioate (PubChem CID 118607733) has the molecular formula C6H8ClFO4 and a molecular weight of 198.58 g/mol. Its IUPAC name is dimethyl 2-(chloromethyl)-2-fluoropropanedioate.

Molecular Properties

Compound Namedimethyl 2-(chloromethyl)-2-fluoropropanedioate
PubChem CID118607733
Molecular FormulaC6H8ClFO4
Molecular Weight198.58 g/mol
Exact Mass198.01
IUPAC Namedimethyl 2-(chloromethyl)-2-fluoropropanedioate
SMILESCOC(=O)C(F)(CCl)C(=O)OC
InChIInChI=1S/C6H8ClFO4/c1-11-4(9)6(8,3-7)5(10)12-2/h3H2,1-2H3
InChIKeyXAMFGPIOAPOCMM-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-(chloromethyl)-2-fluoropropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
methyl 2-(chloromethyl)-3-methoxy-2-methylpropanoate
CID 14093553
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate
CID 131859102
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate
CID 10899378
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(chloromethyl)-2-fluoropropanedioate?
The IUPAC name of dimethyl 2-(chloromethyl)-2-fluoropropanedioate (CID 118607733) is dimethyl 2-(chloromethyl)-2-fluoropropanedioate.
What is the SMILES notation for dimethyl 2-(chloromethyl)-2-fluoropropanedioate?
The canonical SMILES for dimethyl 2-(chloromethyl)-2-fluoropropanedioate is COC(=O)C(F)(CCl)C(=O)OC.
What is the InChIKey of dimethyl 2-(chloromethyl)-2-fluoropropanedioate?
The InChIKey is XAMFGPIOAPOCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClFO4/c1-11-4(9)6(8,3-7)5(10)12-2/h3H2,1-2H3.
What are the key properties of dimethyl 2-(chloromethyl)-2-fluoropropanedioate?
dimethyl 2-(chloromethyl)-2-fluoropropanedioate has a molecular weight of 198.58 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(chloromethyl)-2-fluoropropanedioate is sourced from PubChem (CID 118607733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).