ethyl 3-fluoro-5-pyridin-3-ylbenzoate

C14H12FNO2 — CID 46317693

IUPACethyl 3-fluoro-5-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1cc(F)cc(-c2cccnc2)c1
InChIInChI=1S/C14H12FNO2/c1-2-18-14(17)12-6-11(7-13(15)8-12)10-4-3-5-16-9-10/h3-9H,2H2,1H3
InChIKeyVWHNBCDKTVWLOP-UHFFFAOYSA-N
MW245.25 g/mol
LogP3.06
Rot. Bonds3

About ethyl 3-fluoro-5-pyridin-3-ylbenzoate

ethyl 3-fluoro-5-pyridin-3-ylbenzoate (PubChem CID 46317693) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is ethyl 3-fluoro-5-pyridin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-pyridin-3-ylbenzoate
PubChem CID46317693
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Nameethyl 3-fluoro-5-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1cc(F)cc(-c2cccnc2)c1
InChIInChI=1S/C14H12FNO2/c1-2-18-14(17)12-6-11(7-13(15)8-12)10-4-3-5-16-9-10/h3-9H,2H2,1H3
InChIKeyVWHNBCDKTVWLOP-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-pyridin-3-ylbenzoate?
The IUPAC name of ethyl 3-fluoro-5-pyridin-3-ylbenzoate (CID 46317693) is ethyl 3-fluoro-5-pyridin-3-ylbenzoate.
What is the SMILES notation for ethyl 3-fluoro-5-pyridin-3-ylbenzoate?
The canonical SMILES for ethyl 3-fluoro-5-pyridin-3-ylbenzoate is CCOC(=O)c1cc(F)cc(-c2cccnc2)c1.
What is the InChIKey of ethyl 3-fluoro-5-pyridin-3-ylbenzoate?
The InChIKey is VWHNBCDKTVWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c1-2-18-14(17)12-6-11(7-13(15)8-12)10-4-3-5-16-9-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-5-pyridin-3-ylbenzoate?
ethyl 3-fluoro-5-pyridin-3-ylbenzoate has a molecular weight of 245.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-pyridin-3-ylbenzoate is sourced from PubChem (CID 46317693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).