tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate

C20H28F2O3 — CID 170757331

IUPACtert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
SMILESCCOCc1cccc(C2CCC(F)(F)CC2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F2O3/c1-5-24-13-15-7-6-8-16(14-9-11-20(21,22)12-10-14)17(15)18(23)25-19(2,3)4/h6-8,14H,5,9-13H2,1-4H3
InChIKeyILYVRMHROCDART-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.47
Rot. Bonds5

About tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate

tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate (PubChem CID 170757331) has the molecular formula C20H28F2O3 and a molecular weight of 354.44 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
PubChem CID170757331
Molecular FormulaC20H28F2O3
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Nametert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
SMILESCCOCc1cccc(C2CCC(F)(F)CC2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F2O3/c1-5-24-13-15-7-6-8-16(14-9-11-20(21,22)12-10-14)17(15)18(23)25-19(2,3)4/h6-8,14H,5,9-13H2,1-4H3
InChIKeyILYVRMHROCDART-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate?
The IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate (CID 170757331) is tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate?
The canonical SMILES for tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate is CCOCc1cccc(C2CCC(F)(F)CC2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate?
The InChIKey is ILYVRMHROCDART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O3/c1-5-24-13-15-7-6-8-16(14-9-11-20(21,22)12-10-14)17(15)18(23)25-19(2,3)4/h6-8,14H,5,9-13H2,1-4H3.
What are the key properties of tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate?
tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate has a molecular weight of 354.44 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate is sourced from PubChem (CID 170757331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).