(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate

C10H15F3O3 — CID 174871940

IUPAC(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
SMILESCCC(C(=O)OC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H15F3O3/c1-5-6(9(2,3)4)7(14)16-8(15)10(11,12)13/h6H,5H2,1-4H3
InChIKeyMHYVFXTYXAQMIL-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.69
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate

(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate (PubChem CID 174871940) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
PubChem CID174871940
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
SMILESCCC(C(=O)OC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C10H15F3O3/c1-5-6(9(2,3)4)7(14)16-8(15)10(11,12)13/h6H,5H2,1-4H3
InChIKeyMHYVFXTYXAQMIL-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate 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

(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
(2,2,2-trifluoroacetyl) 2-bromopentanoate
CID 91085670
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 89287670

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate (CID 174871940) is (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate is CCC(C(=O)OC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate?
The InChIKey is MHYVFXTYXAQMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-5-6(9(2,3)4)7(14)16-8(15)10(11,12)13/h6H,5H2,1-4H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate?
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate has a molecular weight of 240.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate is sourced from PubChem (CID 174871940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).