methyl 4-fluoro-3-pyridin-3-ylbenzoate

C13H10FNO2 — CID 18005090

IUPACmethyl 4-fluoro-3-pyridin-3-ylbenzoate
SMILESCOC(=O)c1ccc(F)c(-c2cccnc2)c1
InChIInChI=1S/C13H10FNO2/c1-17-13(16)9-4-5-12(14)11(7-9)10-3-2-6-15-8-10/h2-8H,1H3
InChIKeyHQKREWDLUGAQEN-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.67
Rot. Bonds2

About methyl 4-fluoro-3-pyridin-3-ylbenzoate

methyl 4-fluoro-3-pyridin-3-ylbenzoate (PubChem CID 18005090) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is methyl 4-fluoro-3-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-pyridin-3-ylbenzoate
PubChem CID18005090
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Namemethyl 4-fluoro-3-pyridin-3-ylbenzoate
SMILESCOC(=O)c1ccc(F)c(-c2cccnc2)c1
InChIInChI=1S/C13H10FNO2/c1-17-13(16)9-4-5-12(14)11(7-9)10-3-2-6-15-8-10/h2-8H,1H3
InChIKeyHQKREWDLUGAQEN-UHFFFAOYSA-N
XLogP2.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-pyridin-3-ylbenzoate?
The IUPAC name of methyl 4-fluoro-3-pyridin-3-ylbenzoate (CID 18005090) is methyl 4-fluoro-3-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 4-fluoro-3-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 4-fluoro-3-pyridin-3-ylbenzoate is COC(=O)c1ccc(F)c(-c2cccnc2)c1.
What is the InChIKey of methyl 4-fluoro-3-pyridin-3-ylbenzoate?
The InChIKey is HQKREWDLUGAQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c1-17-13(16)9-4-5-12(14)11(7-9)10-3-2-6-15-8-10/h2-8H,1H3.
What are the key properties of methyl 4-fluoro-3-pyridin-3-ylbenzoate?
methyl 4-fluoro-3-pyridin-3-ylbenzoate has a molecular weight of 231.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-pyridin-3-ylbenzoate is sourced from PubChem (CID 18005090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).