4,4,5,5,5-pentafluoropentanoyl benzoate

C12H9F5O3 — CID 91621127

IUPAC4,4,5,5,5-pentafluoropentanoyl benzoate
SMILESO=C(CCC(F)(F)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C12H9F5O3/c13-11(14,12(15,16)17)7-6-9(18)20-10(19)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyAJILNXXRMDQNJV-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.35
Rot. Bonds4

About 4,4,5,5,5-pentafluoropentanoyl benzoate

4,4,5,5,5-pentafluoropentanoyl benzoate (PubChem CID 91621127) has the molecular formula C12H9F5O3 and a molecular weight of 296.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentanoyl benzoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentanoyl benzoate
PubChem CID91621127
Molecular FormulaC12H9F5O3
Molecular Weight296.19 g/mol
Exact Mass296.05
IUPAC Name4,4,5,5,5-pentafluoropentanoyl benzoate
SMILESO=C(CCC(F)(F)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C12H9F5O3/c13-11(14,12(15,16)17)7-6-9(18)20-10(19)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyAJILNXXRMDQNJV-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

dibenzoyl octanedioate
CID 175475842
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753
(2-cyanoacetyl) benzoate
CID 91061587
5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
CID 118895947
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
[2-(dimethylamino)acetyl] benzoate
CID 90707608
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentanoyl benzoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentanoyl benzoate (CID 91621127) is 4,4,5,5,5-pentafluoropentanoyl benzoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentanoyl benzoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentanoyl benzoate is O=C(CCC(F)(F)C(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentanoyl benzoate?
The InChIKey is AJILNXXRMDQNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O3/c13-11(14,12(15,16)17)7-6-9(18)20-10(19)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 4,4,5,5,5-pentafluoropentanoyl benzoate?
4,4,5,5,5-pentafluoropentanoyl benzoate has a molecular weight of 296.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentanoyl benzoate is sourced from PubChem (CID 91621127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).