(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate

C9H13F3O3 — CID 140961573

IUPAC(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate
SMILESCC1(O)CCCCC1OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-8(14)5-3-2-4-6(8)15-7(13)9(10,11)12/h6,14H,2-5H2,1H3
InChIKeyNWTRYEUMVNYKPF-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.79
Rot. Bonds1

About (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate

(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate (PubChem CID 140961573) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate
PubChem CID140961573
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate
SMILESCC1(O)CCCCC1OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-8(14)5-3-2-4-6(8)15-7(13)9(10,11)12/h6,14H,2-5H2,1H3
InChIKeyNWTRYEUMVNYKPF-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate (CID 140961573) is (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate is CC1(O)CCCCC1OC(=O)C(F)(F)F.
What is the InChIKey of (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate?
The InChIKey is NWTRYEUMVNYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-8(14)5-3-2-4-6(8)15-7(13)9(10,11)12/h6,14H,2-5H2,1H3.
What are the key properties of (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate?
(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate has a molecular weight of 226.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140961573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).