[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate

C15H11F9O3 — CID 162347935

IUPAC[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H11F9O3/c1-7(25)27-10-5-3-2-4-8(10)9(26)6-11(16)12(17,18)14(21,22)15(23,24)13(11,19)20/h2-5,9,26H,6H2,1H3
InChIKeyCWKPZSLPVNXDKC-UHFFFAOYSA-N
MW410.23 g/mol
LogP4.30
Rot. Bonds4

About [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate

[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate (PubChem CID 162347935) has the molecular formula C15H11F9O3 and a molecular weight of 410.23 g/mol. Its IUPAC name is [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
PubChem CID162347935
Molecular FormulaC15H11F9O3
Molecular Weight410.23 g/mol
Exact Mass410.06
IUPAC Name[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H11F9O3/c1-7(25)27-10-5-3-2-4-8(10)9(26)6-11(16)12(17,18)14(21,22)15(23,24)13(11,19)20/h2-5,9,26H,6H2,1H3
InChIKeyCWKPZSLPVNXDKC-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2-ethyl-3-propan-2-yloxyphenyl) acetate
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Frequently Asked Questions

What is the IUPAC name of [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate?
The IUPAC name of [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate (CID 162347935) is [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate.
What is the SMILES notation for [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate?
The canonical SMILES for [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate is CC(=O)Oc1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate?
The InChIKey is CWKPZSLPVNXDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F9O3/c1-7(25)27-10-5-3-2-4-8(10)9(26)6-11(16)12(17,18)14(21,22)15(23,24)13(11,19)20/h2-5,9,26H,6H2,1H3.
What are the key properties of [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate?
[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate has a molecular weight of 410.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate is sourced from PubChem (CID 162347935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).