tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate

C14H27FO2 — CID 88874225

IUPACtert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate
SMILESCCC(CF)(CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27FO2/c1-8-14(10-15,9-12(2,3)4)11(16)17-13(5,6)7/h8-10H2,1-7H3
InChIKeyZHICDTGQMZBXIO-UHFFFAOYSA-N
MW246.37 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate

tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate (PubChem CID 88874225) has the molecular formula C14H27FO2 and a molecular weight of 246.37 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate
PubChem CID88874225
Molecular FormulaC14H27FO2
Molecular Weight246.37 g/mol
Exact Mass246.20
IUPAC Nametert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate
SMILESCCC(CF)(CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27FO2/c1-8-14(10-15,9-12(2,3)4)11(16)17-13(5,6)7/h8-10H2,1-7H3
InChIKeyZHICDTGQMZBXIO-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate (CID 88874225) is tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate is CCC(CF)(CC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate?
The InChIKey is ZHICDTGQMZBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2/c1-8-14(10-15,9-12(2,3)4)11(16)17-13(5,6)7/h8-10H2,1-7H3.
What are the key properties of tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate?
tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate has a molecular weight of 246.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-2-(fluoromethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 88874225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).