tert-butyl 3-(4-fluorophenyl)prop-2-ynoate

C13H13FO2 — CID 165458920

IUPACtert-butyl 3-(4-fluorophenyl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,1-3H3
InChIKeyFHRTYNQFUPUWII-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.52
Rot. Bonds

About tert-butyl 3-(4-fluorophenyl)prop-2-ynoate

tert-butyl 3-(4-fluorophenyl)prop-2-ynoate (PubChem CID 165458920) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)prop-2-ynoate
PubChem CID165458920
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Nametert-butyl 3-(4-fluorophenyl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,1-3H3
InChIKeyFHRTYNQFUPUWII-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)prop-2-ynoate (CID 165458920) is tert-butyl 3-(4-fluorophenyl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)prop-2-ynoate is CC(C)(C)OC(=O)C#Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)prop-2-ynoate?
The InChIKey is FHRTYNQFUPUWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)prop-2-ynoate?
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate has a molecular weight of 220.24 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)prop-2-ynoate is sourced from PubChem (CID 165458920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).