tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate

C15H18F2O4 — CID 162398541

IUPACtert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
SMILESCCOC(=O)C(F)(F)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H18F2O4/c1-5-20-13(19)15(16,17)11-8-6-10(7-9-11)12(18)21-14(2,3)4/h6-9H,5H2,1-4H3
InChIKeySBIMPGKTVXXUGL-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate

tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate (PubChem CID 162398541) has the molecular formula C15H18F2O4 and a molecular weight of 300.30 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
PubChem CID162398541
Molecular FormulaC15H18F2O4
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Nametert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
SMILESCCOC(=O)C(F)(F)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H18F2O4/c1-5-20-13(19)15(16,17)11-8-6-10(7-9-11)12(18)21-14(2,3)4/h6-9H,5H2,1-4H3
InChIKeySBIMPGKTVXXUGL-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
CID 162397983
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
CID 162398993
4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
CID 134581727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate?
The IUPAC name of tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate (CID 162398541) is tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate is CCOC(=O)C(F)(F)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate?
The InChIKey is SBIMPGKTVXXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O4/c1-5-20-13(19)15(16,17)11-8-6-10(7-9-11)12(18)21-14(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate?
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate has a molecular weight of 300.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate is sourced from PubChem (CID 162398541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).