ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate

C10H15ClF2O2 — CID 156629085

IUPACethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate
SMILES[2H]C1CC(C(F)(F)C(=O)OCC)CCC1Cl
InChIInChI=1S/C10H15ClF2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7/h7-8H,2-6H2,1H3/i5D
InChIKeyYXQMIISYUMSLTR-UICOGKGYSA-N
MW241.68 g/mol
LogP2.98
Rot. Bonds3

About ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate

ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate (PubChem CID 156629085) has the molecular formula C10H15ClF2O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate
PubChem CID156629085
Molecular FormulaC10H15ClF2O2
Molecular Weight241.68 g/mol
Exact Mass241.08
IUPAC Nameethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate
SMILES[2H]C1CC(C(F)(F)C(=O)OCC)CCC1Cl
InChIInChI=1S/C10H15ClF2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7/h7-8H,2-6H2,1H3/i5D
InChIKeyYXQMIISYUMSLTR-UICOGKGYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-2,2-difluoroacetamide;ethyl 2-cyclohexyl-2,2-difluoroacetate
CID 158104512
ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
CID 79308318
2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid
CID 122128582
ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
CID 102436743
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
CID 102436736
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl 2-amino-2-cyclobutyl-3,3,3-trifluoropropanoate;hydrochloride
CID 122163980
ethyl 2-cyclopropyl-2-(methylamino)propanoate
CID 60788390
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 2-cyclopropyl-2-(ethylamino)propanoate
CID 60788384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate (CID 156629085) is ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate is [2H]C1CC(C(F)(F)C(=O)OCC)CCC1Cl.
What is the InChIKey of ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate?
The InChIKey is YXQMIISYUMSLTR-UICOGKGYSA-N. The full InChI is InChI=1S/C10H15ClF2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7/h7-8H,2-6H2,1H3/i5D.
What are the key properties of ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate?
ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate has a molecular weight of 241.68 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-3-deuteriocyclohexyl)-2,2-difluoroacetate is sourced from PubChem (CID 156629085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).