(1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate

C11H15F3O3 — CID 10332428

IUPAC(1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate
SMILESCC(=O)C1(COC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H15F3O3/c1-8(15)10(5-3-2-4-6-10)7-17-9(16)11(12,13)14/h2-7H2,1H3
InChIKeyDWPBIGCBTPOORS-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.63
Rot. Bonds3

About (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate

(1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate (PubChem CID 10332428) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate
PubChem CID10332428
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name(1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate
SMILESCC(=O)C1(COC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H15F3O3/c1-8(15)10(5-3-2-4-6-10)7-17-9(16)11(12,13)14/h2-7H2,1H3
InChIKeyDWPBIGCBTPOORS-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate (CID 10332428) is (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate is CC(=O)C1(COC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is DWPBIGCBTPOORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-8(15)10(5-3-2-4-6-10)7-17-9(16)11(12,13)14/h2-7H2,1H3.
What are the key properties of (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate?
(1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 252.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 10332428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).