tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H9F7O2 — CID 15613838

IUPACtert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-5(2,3)17-4(16)6(9,10)7(11,12)8(13,14)15/h1-3H3
InChIKeyJPVACFHILHDRGX-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate

tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 15613838) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID15613838
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Nametert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-5(2,3)17-4(16)6(9,10)7(11,12)8(13,14)15/h1-3H3
InChIKeyJPVACFHILHDRGX-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672018
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
tert-butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate;hydrochloride
CID 134690891
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 11115610
difluorophosphanyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 23234687
tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163024558
tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
CID 162347615
ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 520749
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 15613838) is tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JPVACFHILHDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-5(2,3)17-4(16)6(9,10)7(11,12)8(13,14)15/h1-3H3.
What are the key properties of tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 270.14 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 15613838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).