2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate

C10H17F3O2 — CID 139362815

IUPAC2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-4-6-9(3,5-2)8(14)15-7-10(11,12)13/h4-7H2,1-3H3
InChIKeyBHOJPUCMDBGMAI-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.31
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate

2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate (PubChem CID 139362815) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
PubChem CID139362815
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-4-6-9(3,5-2)8(14)15-7-10(11,12)13/h4-7H2,1-3H3
InChIKeyBHOJPUCMDBGMAI-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
acetyloxymethyl 2-ethyl-2-methylpentanoate
CID 161331360
ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
CID 129082246
ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate
CID 129082252
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
CID 122517397
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 122498778
2-ethyl-2-methylpentanamide
CID 22376566
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate (CID 139362815) is 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate is CCCC(C)(CC)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate?
The InChIKey is BHOJPUCMDBGMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-4-6-9(3,5-2)8(14)15-7-10(11,12)13/h4-7H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate?
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate has a molecular weight of 226.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate is sourced from PubChem (CID 139362815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).