hexyl 2,2,3,3,3-pentafluoropropanoate

C9H13F5O2 — CID 526449

IUPAChexyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-2-3-4-5-6-16-7(15)8(10,11)9(12,13)14/h2-6H2,1H3
InChIKeyZNCCRAMYHTXLQS-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.31
Rot. Bonds6

About hexyl 2,2,3,3,3-pentafluoropropanoate

hexyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 526449) has the molecular formula C9H13F5O2 and a molecular weight of 248.19 g/mol. Its IUPAC name is hexyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namehexyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID526449
Molecular FormulaC9H13F5O2
Molecular Weight248.19 g/mol
Exact Mass248.08
IUPAC Namehexyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-2-3-4-5-6-16-7(15)8(10,11)9(12,13)14/h2-6H2,1H3
InChIKeyZNCCRAMYHTXLQS-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of hexyl 2,2,3,3,3-pentafluoropropanoate (CID 526449) is hexyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for hexyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for hexyl 2,2,3,3,3-pentafluoropropanoate is CCCCCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is ZNCCRAMYHTXLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O2/c1-2-3-4-5-6-16-7(15)8(10,11)9(12,13)14/h2-6H2,1H3.
What are the key properties of hexyl 2,2,3,3,3-pentafluoropropanoate?
hexyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 248.19 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).