tert-butyl 5,5,5-trifluoropentanoate

C9H15F3O2 — CID 86671369

IUPACtert-butyl 5,5,5-trifluoropentanoate
SMILESCC(C)(C)OC(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-8(2,3)14-7(13)5-4-6-9(10,11)12/h4-6H2,1-3H3
InChIKeyXWQZAQHNPMNFEF-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 5,5,5-trifluoropentanoate

tert-butyl 5,5,5-trifluoropentanoate (PubChem CID 86671369) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is tert-butyl 5,5,5-trifluoropentanoate.

Molecular Properties

Compound Nametert-butyl 5,5,5-trifluoropentanoate
PubChem CID86671369
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Nametert-butyl 5,5,5-trifluoropentanoate
SMILESCC(C)(C)OC(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-8(2,3)14-7(13)5-4-6-9(10,11)12/h4-6H2,1-3H3
InChIKeyXWQZAQHNPMNFEF-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5,5-trifluoropentanoate?
The IUPAC name of tert-butyl 5,5,5-trifluoropentanoate (CID 86671369) is tert-butyl 5,5,5-trifluoropentanoate.
What is the SMILES notation for tert-butyl 5,5,5-trifluoropentanoate?
The canonical SMILES for tert-butyl 5,5,5-trifluoropentanoate is CC(C)(C)OC(=O)CCCC(F)(F)F.
What is the InChIKey of tert-butyl 5,5,5-trifluoropentanoate?
The InChIKey is XWQZAQHNPMNFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-8(2,3)14-7(13)5-4-6-9(10,11)12/h4-6H2,1-3H3.
What are the key properties of tert-butyl 5,5,5-trifluoropentanoate?
tert-butyl 5,5,5-trifluoropentanoate has a molecular weight of 212.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5,5-trifluoropentanoate is sourced from PubChem (CID 86671369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).