(3,5-difluorophenyl) 3-phenylpropanoate

C15H12F2O2 — CID 530834

IUPAC(3,5-difluorophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C15H12F2O2/c16-12-8-13(17)10-14(9-12)19-15(18)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyULUXOHUBNMTRAG-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.50
Rot. Bonds4

About (3,5-difluorophenyl) 3-phenylpropanoate

(3,5-difluorophenyl) 3-phenylpropanoate (PubChem CID 530834) has the molecular formula C15H12F2O2 and a molecular weight of 262.25 g/mol. Its IUPAC name is (3,5-difluorophenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 3-phenylpropanoate
PubChem CID530834
Molecular FormulaC15H12F2O2
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name(3,5-difluorophenyl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C15H12F2O2/c16-12-8-13(17)10-14(9-12)19-15(18)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyULUXOHUBNMTRAG-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.50
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 (3,5-difluorophenyl) 3-phenylpropanoate?
The IUPAC name of (3,5-difluorophenyl) 3-phenylpropanoate (CID 530834) is (3,5-difluorophenyl) 3-phenylpropanoate.
What is the SMILES notation for (3,5-difluorophenyl) 3-phenylpropanoate?
The canonical SMILES for (3,5-difluorophenyl) 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 3-phenylpropanoate?
The InChIKey is ULUXOHUBNMTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2/c16-12-8-13(17)10-14(9-12)19-15(18)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2.
What are the key properties of (3,5-difluorophenyl) 3-phenylpropanoate?
(3,5-difluorophenyl) 3-phenylpropanoate has a molecular weight of 262.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 3-phenylpropanoate is sourced from PubChem (CID 530834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).