diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate

C16H19F3O5 — CID 11244970

IUPACdiethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)(OC)C(=O)OCC
InChIInChI=1S/C16H19F3O5/c1-4-23-13(20)15(22-3,14(21)24-5-2)10-11-6-8-12(9-7-11)16(17,18)19/h6-9H,4-5,10H2,1-3H3
InChIKeyBYYRRQXLWRSBHY-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.76
Rot. Bonds7

About diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 11244970) has the molecular formula C16H19F3O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID11244970
Molecular FormulaC16H19F3O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Namediethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)(OC)C(=O)OCC
InChIInChI=1S/C16H19F3O5/c1-4-23-13(20)15(22-3,14(21)24-5-2)10-11-6-8-12(9-7-11)16(17,18)19/h6-9H,4-5,10H2,1-3H3
InChIKeyBYYRRQXLWRSBHY-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 142389020
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate
CID 141121389
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 11244970) is diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)(OC)C(=O)OCC.
What is the InChIKey of diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is BYYRRQXLWRSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5/c1-4-23-13(20)15(22-3,14(21)24-5-2)10-11-6-8-12(9-7-11)16(17,18)19/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 348.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 11244970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).