3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate

C13H13FO2 — CID 146003499

IUPAC3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate
SMILESCCC(=O)OCC#Cc1ccc(F)c(C)c1
InChIInChI=1S/C13H13FO2/c1-3-13(15)16-8-4-5-11-6-7-12(14)10(2)9-11/h6-7,9H,3,8H2,1-2H3
InChIKeyXAJJKPSICHBPSX-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate

3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate (PubChem CID 146003499) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate
PubChem CID146003499
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate
SMILESCCC(=O)OCC#Cc1ccc(F)c(C)c1
InChIInChI=1S/C13H13FO2/c1-3-13(15)16-8-4-5-11-6-7-12(14)10(2)9-11/h6-7,9H,3,8H2,1-2H3
InChIKeyXAJJKPSICHBPSX-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.44
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 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate (CID 146003499) is 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate is CCC(=O)OCC#Cc1ccc(F)c(C)c1.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate?
The InChIKey is XAJJKPSICHBPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-3-13(15)16-8-4-5-11-6-7-12(14)10(2)9-11/h6-7,9H,3,8H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate?
3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate has a molecular weight of 220.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate is sourced from PubChem (CID 146003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).