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

C11H9F5O2 — CID 89175481

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-4(2)11(17)18-3-5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3
InChIKeyDZHXAKOYPKOEDU-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.08
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate (PubChem CID 89175481) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate
PubChem CID89175481
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-4(2)11(17)18-3-5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3
InChIKeyDZHXAKOYPKOEDU-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 53.08
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-methylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate (CID 89175481) is (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate is CC(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate?
The InChIKey is DZHXAKOYPKOEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-4(2)11(17)18-3-5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-methylpropanoate has a molecular weight of 268.18 g/mol, XLogP of 3.08, 3 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-methylpropanoate is sourced from PubChem (CID 89175481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).