(3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate

C13H21FO4 — CID 102438822

IUPAC(3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate
SMILESCC(=O)OCC(F)(COC(C)=O)C1CCCCC1
InChIInChI=1S/C13H21FO4/c1-10(15)17-8-13(14,9-18-11(2)16)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3
InChIKeyBWZQXHWURXUAFH-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.40
Rot. Bonds5

About (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate

(3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate (PubChem CID 102438822) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate
PubChem CID102438822
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name(3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate
SMILESCC(=O)OCC(F)(COC(C)=O)C1CCCCC1
InChIInChI=1S/C13H21FO4/c1-10(15)17-8-13(14,9-18-11(2)16)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3
InChIKeyBWZQXHWURXUAFH-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate?
The IUPAC name of (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate (CID 102438822) is (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate.
What is the SMILES notation for (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate?
The canonical SMILES for (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate is CC(=O)OCC(F)(COC(C)=O)C1CCCCC1.
What is the InChIKey of (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate?
The InChIKey is BWZQXHWURXUAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c1-10(15)17-8-13(14,9-18-11(2)16)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3.
What are the key properties of (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate?
(3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate has a molecular weight of 260.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-cyclohexyl-2-fluoropropyl) acetate is sourced from PubChem (CID 102438822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).