ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate

C12H20F2O3 — CID 79852429

IUPACethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCCC1(C)C
InChIInChI=1S/C12H20F2O3/c1-4-17-9(15)12(13,14)11(16)8-6-5-7-10(11,2)3/h16H,4-8H2,1-3H3
InChIKeyMKVLKNYMOWOVJK-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate

ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate (PubChem CID 79852429) has the molecular formula C12H20F2O3 and a molecular weight of 250.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
PubChem CID79852429
Molecular FormulaC12H20F2O3
Molecular Weight250.28 g/mol
Exact Mass250.14
IUPAC Nameethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCCC1(C)C
InChIInChI=1S/C12H20F2O3/c1-4-17-9(15)12(13,14)11(16)8-6-5-7-10(11,2)3/h16H,4-8H2,1-3H3
InChIKeyMKVLKNYMOWOVJK-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-2-(1-methoxycyclohexyl)acetic acid
CID 89692968
Ethyl alpha-ethyl-1-hydroxycyclohexaneacetate
CID 103503
Ethyl 2-(1-hydroxycyclohexyl)propanoate
CID 298865
Ethyl 2-fluoro-2-(1-hydroxycyclohexyl)acetate
CID 13022402
Ethyl 2-fluoro-3-hydroxy-3-methyloctanoate
CID 13334107
Ethyl-3-cyclohexyl-3-hydroxybutyrate
CID 11195250
3-(Hydroxymethyl)-3-methyl-1-oxaspiro[3.5]nonan-2-one
CID 372704
Hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
CID 10636306
Ethyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
CID 10933036
[2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57793472
[1-[2-Oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58005004
[1-[2-(2,2-Difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate (CID 79852429) is ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate is CCOC(=O)C(F)(F)C1(O)CCCCC1(C)C.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate?
The InChIKey is MKVLKNYMOWOVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O3/c1-4-17-9(15)12(13,14)11(16)8-6-5-7-10(11,2)3/h16H,4-8H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate?
ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate has a molecular weight of 250.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate is sourced from PubChem (CID 79852429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).