tert-butyl 2-(3,4-difluorophenyl)acetate

C12H14F2O2 — CID 58103630

IUPACtert-butyl 2-(3,4-difluorophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-12(2,3)16-11(15)7-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3
InChIKeyXLDLFTQFPJLJBH-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 2-(3,4-difluorophenyl)acetate

tert-butyl 2-(3,4-difluorophenyl)acetate (PubChem CID 58103630) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is tert-butyl 2-(3,4-difluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-difluorophenyl)acetate
PubChem CID58103630
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nametert-butyl 2-(3,4-difluorophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-12(2,3)16-11(15)7-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3
InChIKeyXLDLFTQFPJLJBH-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-(3,4-difluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-difluorophenyl)acetate?
The IUPAC name of tert-butyl 2-(3,4-difluorophenyl)acetate (CID 58103630) is tert-butyl 2-(3,4-difluorophenyl)acetate.
What is the SMILES notation for tert-butyl 2-(3,4-difluorophenyl)acetate?
The canonical SMILES for tert-butyl 2-(3,4-difluorophenyl)acetate is CC(C)(C)OC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 2-(3,4-difluorophenyl)acetate?
The InChIKey is XLDLFTQFPJLJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-12(2,3)16-11(15)7-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3,4-difluorophenyl)acetate?
tert-butyl 2-(3,4-difluorophenyl)acetate has a molecular weight of 228.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-difluorophenyl)acetate is sourced from PubChem (CID 58103630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).