ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate

C12H20F2O3 — CID 106664078

IUPACethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CC(C)(C)CC1C
InChIInChI=1S/C12H20F2O3/c1-5-17-9(15)12(13,14)11(16)7-10(3,4)6-8(11)2/h8,16H,5-7H2,1-4H3
InChIKeyKHKNFBLELJUPAM-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate

ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate (PubChem CID 106664078) 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-2,4,4-trimethylcyclopentyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate
PubChem CID106664078
Molecular FormulaC12H20F2O3
Molecular Weight250.28 g/mol
Exact Mass250.14
IUPAC Nameethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CC(C)(C)CC1C
InChIInChI=1S/C12H20F2O3/c1-5-17-9(15)12(13,14)11(16)7-10(3,4)6-8(11)2/h8,16H,5-7H2,1-4H3
InChIKeyKHKNFBLELJUPAM-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-ethoxy-1-hydroxycyclobutyl)-2,2-difluoroacetate
CID 106824086
ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate
CID 63488712
ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
CID 62396584
ethyl 2,2-difluoro-2-(1-hydroxy-2-methoxycyclohexyl)acetate
CID 106874296
ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate
CID 162341501
ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
CID 79852429
ethyl 2-(2,4,4-trimethyl-1-morpholin-4-ylcyclopentyl)acetate
CID 106664180
ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
CID 62703756
ethyl 2-(2,4,4-trimethyl-1-piperidin-1-ylcyclopentyl)acetate
CID 106664184
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate (CID 106664078) is ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate is CCOC(=O)C(F)(F)C1(O)CC(C)(C)CC1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate?
The InChIKey is KHKNFBLELJUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O3/c1-5-17-9(15)12(13,14)11(16)7-10(3,4)6-8(11)2/h8,16H,5-7H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate?
ethyl 2,2-difluoro-2-(1-hydroxy-2,4,4-trimethylcyclopentyl)acetate has a molecular weight of 250.28 g/mol, XLogP of 2.37, 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-2,4,4-trimethylcyclopentyl)acetate is sourced from PubChem (CID 106664078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).