ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C6H5F7O2 — CID 9644

IUPACethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKeyJVHJRIQPDBCRRE-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.38
Rot. Bonds3

About ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 9644) has the molecular formula C6H5F7O2 and a molecular weight of 242.09 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID9644
Molecular FormulaC6H5F7O2
Molecular Weight242.09 g/mol
Exact Mass242.02
IUPAC Nameethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKeyJVHJRIQPDBCRRE-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.38
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

Butyl trifluoroacetate
CID 78987
Methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 67741
Propanoic acid, 2,2,3,3,3-pentafluoro-, ethyl ester
CID 67928
Ethyl perfluoropentanoate
CID 526456
Methyl 2,3,3,3-tetrafluoropropanoate
CID 67840
Ethyl 4,4,4-Trifluorobutyrate
CID 2733273
Ethyl 3,3,3-Trifluoropropionate
CID 2782349
Butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 137079
Ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 12738130
2,2,2-Trifluoroethyl butanoate
CID 193290
Ethyl 2-fluorobutyrate
CID 285092
Ethyl 2,3,3,3-tetrafluoropropanoate
CID 520974

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 9644) is ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JVHJRIQPDBCRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 242.09 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 9644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).