pentan-2-yl 2,2,3,3,3-pentafluoropropanoate

C8H11F5O2 — CID 91710262

IUPACpentan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O2/c1-3-4-5(2)15-6(14)7(9,10)8(11,12)13/h5H,3-4H2,1-2H3
InChIKeyRXIGZIPJRMHDNW-UHFFFAOYSA-N
MW234.16 g/mol
LogP2.92
Rot. Bonds4

About pentan-2-yl 2,2,3,3,3-pentafluoropropanoate

pentan-2-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710262) has the molecular formula C8H11F5O2 and a molecular weight of 234.16 g/mol. Its IUPAC name is pentan-2-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namepentan-2-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91710262
Molecular FormulaC8H11F5O2
Molecular Weight234.16 g/mol
Exact Mass234.07
IUPAC Namepentan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O2/c1-3-4-5(2)15-6(14)7(9,10)8(11,12)13/h5H,3-4H2,1-2H3
InChIKeyRXIGZIPJRMHDNW-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of pentan-2-yl 2,2,3,3,3-pentafluoropropanoate (CID 91710262) is pentan-2-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for pentan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for pentan-2-yl 2,2,3,3,3-pentafluoropropanoate is CCCC(C)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of pentan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is RXIGZIPJRMHDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O2/c1-3-4-5(2)15-6(14)7(9,10)8(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 2,2,3,3,3-pentafluoropropanoate?
pentan-2-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 234.16 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).