butyl 2,2,3,3,3-pentafluoropropanoate

C7H9F5O2 — CID 526448

IUPACbutyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3
InChIKeyDUTTZBRMOIAYKM-UHFFFAOYSA-N
MW220.14 g/mol
LogP2.53
Rot. Bonds4

About butyl 2,2,3,3,3-pentafluoropropanoate

butyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 526448) has the molecular formula C7H9F5O2 and a molecular weight of 220.14 g/mol. Its IUPAC name is butyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namebutyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID526448
Molecular FormulaC7H9F5O2
Molecular Weight220.14 g/mol
Exact Mass220.05
IUPAC Namebutyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3
InChIKeyDUTTZBRMOIAYKM-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.14
LogP ≤ 52.53
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 butyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of butyl 2,2,3,3,3-pentafluoropropanoate (CID 526448) is butyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for butyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for butyl 2,2,3,3,3-pentafluoropropanoate is CCCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is DUTTZBRMOIAYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3.
What are the key properties of butyl 2,2,3,3,3-pentafluoropropanoate?
butyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 220.14 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 526448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).