(4-fluorophenyl) propanoate

C9H9FO2 — CID 643284

IUPAC(4-fluorophenyl) propanoate
SMILESCCC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C9H9FO2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKeyRWEKFYQVRRXQJZ-UHFFFAOYSA-N
MW168.17 g/mol
LogP2.14
Rot. Bonds2

About (4-fluorophenyl) propanoate

(4-fluorophenyl) propanoate (PubChem CID 643284) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is (4-fluorophenyl) propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) propanoate
PubChem CID643284
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name(4-fluorophenyl) propanoate
SMILESCCC(=O)Oc1ccc(F)cc1
InChIInChI=1S/C9H9FO2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3
InChIKeyRWEKFYQVRRXQJZ-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) propanoate?
The IUPAC name of (4-fluorophenyl) propanoate (CID 643284) is (4-fluorophenyl) propanoate.
What is the SMILES notation for (4-fluorophenyl) propanoate?
The canonical SMILES for (4-fluorophenyl) propanoate is CCC(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) propanoate?
The InChIKey is RWEKFYQVRRXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c1-2-9(11)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3.
What are the key properties of (4-fluorophenyl) propanoate?
(4-fluorophenyl) propanoate has a molecular weight of 168.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) propanoate is sourced from PubChem (CID 643284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).