ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate

C11H17F3O3 — CID 12060177

IUPACethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-2-17-9(15)10(16,11(12,13)14)8-6-4-3-5-7-8/h8,16H,2-7H2,1H3
InChIKeyXDTCGCNROASEEO-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 12060177) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID12060177
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-2-17-9(15)10(16,11(12,13)14)8-6-4-3-5-7-8/h8,16H,2-7H2,1H3
InChIKeyXDTCGCNROASEEO-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
2-cyclohexyl-2,2-difluoroacetamide;ethyl 2-cyclohexyl-2,2-difluoroacetate
CID 158104512
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135
ethyl 2-amino-2-cyclobutyl-3,3,3-trifluoropropanoate;hydrochloride
CID 122163980
ethyl 2-cyclohexyl-2-ethoxypropanoate
CID 141274224
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
CID 79308318
ethyl 2-cyclohexyl-2-(ethoxymethyl)butanoate
CID 139783133
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate (CID 12060177) is ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(C1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is XDTCGCNROASEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-2-17-9(15)10(16,11(12,13)14)8-6-4-3-5-7-8/h8,16H,2-7H2,1H3.
What are the key properties of ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 254.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 12060177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).