(2-fluorophenyl) 3-phenylpropanoate

C15H13FO2 — CID 781593

IUPAC(2-fluorophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccccc1F
InChIInChI=1S/C15H13FO2/c16-13-8-4-5-9-14(13)18-15(17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySJNWOKDERNEIPA-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.36
Rot. Bonds4

About (2-fluorophenyl) 3-phenylpropanoate

(2-fluorophenyl) 3-phenylpropanoate (PubChem CID 781593) has the molecular formula C15H13FO2 and a molecular weight of 244.27 g/mol. Its IUPAC name is (2-fluorophenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-phenylpropanoate
PubChem CID781593
Molecular FormulaC15H13FO2
Molecular Weight244.27 g/mol
Exact Mass244.09
IUPAC Name(2-fluorophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccccc1F
InChIInChI=1S/C15H13FO2/c16-13-8-4-5-9-14(13)18-15(17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySJNWOKDERNEIPA-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.36
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 (2-fluorophenyl) 3-phenylpropanoate?
The IUPAC name of (2-fluorophenyl) 3-phenylpropanoate (CID 781593) is (2-fluorophenyl) 3-phenylpropanoate.
What is the SMILES notation for (2-fluorophenyl) 3-phenylpropanoate?
The canonical SMILES for (2-fluorophenyl) 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) 3-phenylpropanoate?
The InChIKey is SJNWOKDERNEIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c16-13-8-4-5-9-14(13)18-15(17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of (2-fluorophenyl) 3-phenylpropanoate?
(2-fluorophenyl) 3-phenylpropanoate has a molecular weight of 244.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-phenylpropanoate is sourced from PubChem (CID 781593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).