2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid

C12H19F3O3 — CID 23113146

IUPAC2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid
SMILESCC(OCC(C(=O)O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H19F3O3/c1-8(9-5-3-2-4-6-9)18-7-10(11(16)17)12(13,14)15/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyFGHMTTMWPIIYAS-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.23
Rot. Bonds5

About 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid

2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 23113146) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid
PubChem CID23113146
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid
SMILESCC(OCC(C(=O)O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H19F3O3/c1-8(9-5-3-2-4-6-9)18-7-10(11(16)17)12(13,14)15/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyFGHMTTMWPIIYAS-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid (CID 23113146) is 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid is CC(OCC(C(=O)O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is FGHMTTMWPIIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-8(9-5-3-2-4-6-9)18-7-10(11(16)17)12(13,14)15/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid?
2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylethoxymethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 23113146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).