diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate

C12H18F3NO5 — CID 121003599

IUPACdiethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate
SMILESCCOC(=O)C(CCCC(F)(F)F)(NC=O)C(=O)OCC
InChIInChI=1S/C12H18F3NO5/c1-3-20-9(18)11(16-8-17,10(19)21-4-2)6-5-7-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyYTQDIFZUJJOSJK-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.33
Rot. Bonds9

About diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate

diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate (PubChem CID 121003599) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate
PubChem CID121003599
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Namediethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate
SMILESCCOC(=O)C(CCCC(F)(F)F)(NC=O)C(=O)OCC
InChIInChI=1S/C12H18F3NO5/c1-3-20-9(18)11(16-8-17,10(19)21-4-2)6-5-7-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyYTQDIFZUJJOSJK-UHFFFAOYSA-N
XLogP1.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate?
The IUPAC name of diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate (CID 121003599) is diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate?
The canonical SMILES for diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate is CCOC(=O)C(CCCC(F)(F)F)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate?
The InChIKey is YTQDIFZUJJOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-3-20-9(18)11(16-8-17,10(19)21-4-2)6-5-7-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate?
diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate has a molecular weight of 313.27 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formamido-2-(4,4,4-trifluorobutyl)propanedioate is sourced from PubChem (CID 121003599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).