2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C17H28F6O4 — CID 123435278

IUPAC2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H15F3O2.C8H13F3O2/c1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11/h6H,5H2,1-4H3;4-5H2,1-3H3
InChIKeyHJDUTWQBNZYZLE-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.44
Rot. Bonds6

About 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 123435278) has the molecular formula C17H28F6O4 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID123435278
Molecular FormulaC17H28F6O4
Molecular Weight410.40 g/mol
Exact Mass410.19
IUPAC Name2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H15F3O2.C8H13F3O2/c1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11/h6H,5H2,1-4H3;4-5H2,1-3H3
InChIKeyHJDUTWQBNZYZLE-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-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

[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
2,2,3,3,4,4,4-heptafluorobutyl 2,2-dimethylbutanoate;2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;[4-(trifluoromethyl)cyclohexyl] 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158148725
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
CID 90775897
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
CID 89272636
hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)
CID 160777637
(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
CID 59126267
[2-methyl-2-(2,2,2-trifluoroethylamino)propyl] 2,2-dimethylbutanoate
CID 121308748

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 123435278) is 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is HJDUTWQBNZYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2.C8H13F3O2/c1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(2,3)6(12)13-5-8(9,10)11/h6H,5H2,1-4H3;4-5H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 410.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 123435278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).