ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate

C14H24F2O3 — CID 63488712

IUPACethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCCC1C(C)(C)C
InChIInChI=1S/C14H24F2O3/c1-5-19-11(17)14(15,16)13(18)9-7-6-8-10(13)12(2,3)4/h10,18H,5-9H2,1-4H3
InChIKeyYTVJFSDPCJFYSG-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate

ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate (PubChem CID 63488712) has the molecular formula C14H24F2O3 and a molecular weight of 278.34 g/mol. Its IUPAC name is ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate
PubChem CID63488712
Molecular FormulaC14H24F2O3
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Nameethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1(O)CCCCC1C(C)(C)C
InChIInChI=1S/C14H24F2O3/c1-5-19-11(17)14(15,16)13(18)9-7-6-8-10(13)12(2,3)4/h10,18H,5-9H2,1-4H3
InChIKeyYTVJFSDPCJFYSG-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate (CID 63488712) is ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1(O)CCCCC1C(C)(C)C.
What is the InChIKey of ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate?
The InChIKey is YTVJFSDPCJFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O3/c1-5-19-11(17)14(15,16)13(18)9-7-6-8-10(13)12(2,3)4/h10,18H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate?
ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate has a molecular weight of 278.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate is sourced from PubChem (CID 63488712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).