tert-butyl 2-(4-fluorophenyl)propanoate

C13H17FO2 — CID 66338907

IUPACtert-butyl 2-(4-fluorophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyAOQKFTSLRXJDQS-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 2-(4-fluorophenyl)propanoate

tert-butyl 2-(4-fluorophenyl)propanoate (PubChem CID 66338907) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)propanoate
PubChem CID66338907
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-(4-fluorophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyAOQKFTSLRXJDQS-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)propanoate (CID 66338907) is tert-butyl 2-(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)propanoate is CC(C(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)propanoate?
The InChIKey is AOQKFTSLRXJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)propanoate?
tert-butyl 2-(4-fluorophenyl)propanoate has a molecular weight of 224.28 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 66338907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).