ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate

C11H16F2O3 — CID 102436743

IUPACethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
SMILESCCOC(=O)C(F)(F)[C@H]1CCCC(=O)[C@H]1C
InChIInChI=1S/C11H16F2O3/c1-3-16-10(15)11(12,13)8-5-4-6-9(14)7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBVYZPKPPPUPRSQ-YUMQZZPRSA-N
MW234.24 g/mol
LogP2.19
Rot. Bonds3

About ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate

ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate (PubChem CID 102436743) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
PubChem CID102436743
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
SMILESCCOC(=O)C(F)(F)[C@H]1CCCC(=O)[C@H]1C
InChIInChI=1S/C11H16F2O3/c1-3-16-10(15)11(12,13)8-5-4-6-9(14)7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBVYZPKPPPUPRSQ-YUMQZZPRSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
CID 102436736
ethyl 2,2-difluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 71078532
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
diethyl 2-methyl-2-[1-(2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10267396
2-cyclohexyl-2,2-difluoroacetamide;ethyl 2-cyclohexyl-2,2-difluoroacetate
CID 158104512
ethyl 2-hydroxy-2-(2-methylcyclohexyl)butanoate
CID 79298252
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate
CID 156629085
diethyl 2-fluoro-2-(4-oxoazetidin-2-yl)propanedioate
CID 91547006
ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate
CID 143545774
ethyl 2-(2-hydroxycyclohexyl)-2-methylpropanoate
CID 165348974

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate (CID 102436743) is ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate is CCOC(=O)C(F)(F)[C@H]1CCCC(=O)[C@H]1C.
What is the InChIKey of ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate?
The InChIKey is BVYZPKPPPUPRSQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-3-16-10(15)11(12,13)8-5-4-6-9(14)7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate?
ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate has a molecular weight of 234.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate is sourced from PubChem (CID 102436743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).