5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

C15H12ClF3N2O3 — CID 150739401

IUPAC5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
SMILESNCc1cc(-c2cc(C(=O)O)cnc2OCC(F)(F)F)ccc1Cl
InChIInChI=1S/C15H12ClF3N2O3/c16-12-2-1-8(3-9(12)5-20)11-4-10(14(22)23)6-21-13(11)24-7-15(17,18)19/h1-4,6H,5,7,20H2,(H,22,23)
InChIKeyJTNGSDQQJKMJMQ-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.50
Rot. Bonds5

About 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid (PubChem CID 150739401) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
PubChem CID150739401
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Name5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
SMILESNCc1cc(-c2cc(C(=O)O)cnc2OCC(F)(F)F)ccc1Cl
InChIInChI=1S/C15H12ClF3N2O3/c16-12-2-1-8(3-9(12)5-20)11-4-10(14(22)23)6-21-13(11)24-7-15(17,18)19/h1-4,6H,5,7,20H2,(H,22,23)
InChIKeyJTNGSDQQJKMJMQ-UHFFFAOYSA-N
XLogP3.50
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid (CID 150739401) is 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid is NCc1cc(-c2cc(C(=O)O)cnc2OCC(F)(F)F)ccc1Cl.
What is the InChIKey of 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
The InChIKey is JTNGSDQQJKMJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c16-12-2-1-8(3-9(12)5-20)11-4-10(14(22)23)6-21-13(11)24-7-15(17,18)19/h1-4,6H,5,7,20H2,(H,22,23).
What are the key properties of 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid has a molecular weight of 360.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 150739401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).