ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate

C12H19F3O3 — CID 79308318

IUPACethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
SMILESCCOC(=O)C(C)(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O3/c1-3-18-10(16)11(2,17)8-4-6-9(7-5-8)12(13,14)15/h8-9,17H,3-7H2,1-2H3
InChIKeyDFLSJLLXYLPHHX-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.67
Rot. Bonds3

About ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate

ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate (PubChem CID 79308318) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
PubChem CID79308318
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Nameethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
SMILESCCOC(=O)C(C)(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O3/c1-3-18-10(16)11(2,17)8-4-6-9(7-5-8)12(13,14)15/h8-9,17H,3-7H2,1-2H3
InChIKeyDFLSJLLXYLPHHX-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
ethyl 2-hydroxy-2-(4-propan-2-ylcyclohexyl)propanoate
CID 79299326
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192374
methyl 2-cyclopropyl-2-hydroxypropanoate
CID 62212878
ethyl 2-cyclopropyl-2-(methylamino)propanoate
CID 60788390
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl 2-methyl-2-(oxetan-3-yl)propanoate
CID 170912678
ethyl 2-(2-ethylcyclohexyl)-2-hydroxypropanoate
CID 79298576
ethyl 2-cyclopropyl-2-(ethylamino)propanoate
CID 60788384
[4-(trifluoromethyl)cyclohexyl] 2-chloro-2-methylpropanoate
CID 164738026
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate?
The IUPAC name of ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate (CID 79308318) is ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate?
The canonical SMILES for ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate is CCOC(=O)C(C)(O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate?
The InChIKey is DFLSJLLXYLPHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-3-18-10(16)11(2,17)8-4-6-9(7-5-8)12(13,14)15/h8-9,17H,3-7H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate?
ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate has a molecular weight of 268.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate is sourced from PubChem (CID 79308318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).