ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

C11H17F3O4 — CID 68763914

IUPACethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(OC(F)C(F)F)CC1
InChIInChI=1S/C11H17F3O4/c1-2-17-10(15)11(16)5-3-7(4-6-11)18-9(14)8(12)13/h7-9,16H,2-6H2,1H3
InChIKeyNKLBSDSENPVPKX-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.80
Rot. Bonds5

About ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 68763914) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
PubChem CID68763914
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Nameethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(O)CCC(OC(F)C(F)F)CC1
InChIInChI=1S/C11H17F3O4/c1-2-17-10(15)11(16)5-3-7(4-6-11)18-9(14)8(12)13/h7-9,16H,2-6H2,1H3
InChIKeyNKLBSDSENPVPKX-UHFFFAOYSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 1-hydroxy-4-methoxycyclohexane-1-carboxylate
CID 143528155
ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate
CID 114340350
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
ethyl 2-fluoro-2-(4-methylcyclohexyl)oxyacetate
CID 79356559
ethyl 4-hydroxy-1-methoxypiperidine-4-carboxylate
CID 59584750
ethyl 1-acetyloxy-4-propan-2-yloxycyclohexane-1-carboxylate
CID 19700044
ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
CID 114340349
diethyl 5-(1-ethoxyethoxy)piperidine-2,2-dicarboxylate
CID 139563478
ethyl 1-(3,3-difluorocyclopentanecarbonyl)-4-hydroxypiperidine-4-carboxylate
CID 136539242
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 3-[(2R)-3-methylbutan-2-yl]oxy-1-(1-nitrosoethyl)cyclopentane-1-carboxylate
CID 163479316
ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
CID 82006581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (CID 68763914) is ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is CCOC(=O)C1(O)CCC(OC(F)C(F)F)CC1.
What is the InChIKey of ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is NKLBSDSENPVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-2-17-10(15)11(16)5-3-7(4-6-11)18-9(14)8(12)13/h7-9,16H,2-6H2,1H3.
What are the key properties of ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 270.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-4-(1,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 68763914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).