(2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate

C13H13F5O2 — CID 91727438

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O2/c1-3-6(4-2)13(19)20-5-7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3
InChIKeyPBAQSFWSZWBWKG-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.86
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate

(2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate (PubChem CID 91727438) has the molecular formula C13H13F5O2 and a molecular weight of 296.24 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate
PubChem CID91727438
Molecular FormulaC13H13F5O2
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O2/c1-3-6(4-2)13(19)20-5-7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3
InChIKeyPBAQSFWSZWBWKG-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate (CID 91727438) is (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate?
The InChIKey is PBAQSFWSZWBWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O2/c1-3-6(4-2)13(19)20-5-7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate has a molecular weight of 296.24 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-ethylbutanoate is sourced from PubChem (CID 91727438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).