ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate

C13H22F2O3 — CID 62703756

IUPACethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCC(C(C)C)CC1
InChIInChI=1S/C13H22F2O3/c1-4-18-11(16)13(14,15)12(17)7-5-10(6-8-12)9(2)3/h9-10,17H,4-8H2,1-3H3
InChIKeyAZYSEKZXUSNJPT-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate (PubChem CID 62703756) has the molecular formula C13H22F2O3 and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
PubChem CID62703756
Molecular FormulaC13H22F2O3
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Nameethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCC(C(C)C)CC1
InChIInChI=1S/C13H22F2O3/c1-4-18-11(16)13(14,15)12(17)7-5-10(6-8-12)9(2)3/h9-10,17H,4-8H2,1-3H3
InChIKeyAZYSEKZXUSNJPT-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
CID 62396584
ethyl 2,2-difluoro-2-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]acetate
CID 114079444
2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcycloheptyl)acetic acid
CID 65090679
ethyl 2-(3-ethoxy-1-hydroxycyclobutyl)-2,2-difluoroacetate
CID 106824086
ethyl 2,2-difluoro-2-[4-hydroxy-1-(5-methylpyrimidin-2-yl)piperidin-4-yl]acetate
CID 146142464
ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate
CID 63488712
ethyl 2-hydroxy-2-(4-propan-2-ylcyclohexyl)propanoate
CID 79299326
ethyl 2,2-difluoro-2-(1-hydroxy-2-methoxycyclohexyl)acetate
CID 106874296
ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate
CID 65089118
ethyl 2,2-difluoro-2-(1-hydroxy-2,2-dimethylcyclohexyl)acetate
CID 79852429
ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate
CID 62396992
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate (CID 62703756) is ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate is CCOC(=O)C(F)(F)C1(O)CCC(C(C)C)CC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate?
The InChIKey is AZYSEKZXUSNJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O3/c1-4-18-11(16)13(14,15)12(17)7-5-10(6-8-12)9(2)3/h9-10,17H,4-8H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate?
ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate has a molecular weight of 264.31 g/mol, XLogP of 2.76, 4 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-4-propan-2-ylcyclohexyl)acetate is sourced from PubChem (CID 62703756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).