Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate

Name: Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₁₅FN₂O₂ — CID 43684479

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate

SMILESCOC(=O)c1ccc(F)c(NC(C)c2cccnc2)c1

InChIInChI=1S/C15H15FN2O2/c1-10(12-4-3-7-17-9-12)18-14-8-11(15(19)20-2)5-6-13(14)16/h3-10,18H,1-2H3

InChIKeyALUDUAOCZZEZKS-UHFFFAOYSA-N

MW274.30 g/mol

LogP3.18

Rot. Bonds4

About Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate

Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate (PubChem CID 43684479) has the molecular formula C₁₅H₁₅FN₂O₂ and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate.

Molecular Properties

Compound Name	Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
PubChem CID	43684479
Molecular Formula	C₁₅H₁₅FN₂O₂
Molecular Weight	274.30 g/mol
Exact Mass	274.11
IUPAC Name	methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
SMILES	COC(=O)c1ccc(F)c(NC(C)c2cccnc2)c1
InChI	InChI=1S/C15H15FN2O2/c1-10(12-4-3-7-17-9-12)18-14-8-11(15(19)20-2)5-6-13(14)16/h3-10,18H,1-2H3
InChIKey	ALUDUAOCZZEZKS-UHFFFAOYSA-N
XLogP	3.18
TPSA	51.22 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.30
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?

The IUPAC name of Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate (CID 43684479) is methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate.

What is the SMILES notation for Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?

The canonical SMILES for Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate is COC(=O)c1ccc(F)c(NC(C)c2cccnc2)c1.

What is the InChIKey of Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?

The InChIKey is ALUDUAOCZZEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10(12-4-3-7-17-9-12)18-14-8-11(15(19)20-2)5-6-13(14)16/h3-10,18H,1-2H3.

What are the key properties of Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?

Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate has a molecular weight of 274.30 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate is sourced from PubChem (CID 43684479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 43684479 — identifiers, structure, computed properties (public domain)

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