2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid

C16H16ClFN2O2 — CID 50951320

IUPAC2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ncccc1C(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H16ClFN2O2/c1-2-20(9-12-13(17)6-3-7-14(12)18)10-15-11(16(21)22)5-4-8-19-15/h3-8H,2,9-10H2,1H3,(H,21,22)
InChIKeyZDEJEOJOAPZSIB-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.59
Rot. Bonds6

About 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid

2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 50951320) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid
PubChem CID50951320
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid
SMILESCCN(Cc1ncccc1C(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H16ClFN2O2/c1-2-20(9-12-13(17)6-3-7-14(12)18)10-15-11(16(21)22)5-4-8-19-15/h3-8H,2,9-10H2,1H3,(H,21,22)
InChIKeyZDEJEOJOAPZSIB-UHFFFAOYSA-N
XLogP3.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid (CID 50951320) is 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid is CCN(Cc1ncccc1C(=O)O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid?
The InChIKey is ZDEJEOJOAPZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-2-20(9-12-13(17)6-3-7-14(12)18)10-15-11(16(21)22)5-4-8-19-15/h3-8H,2,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid?
2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 322.77 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50951320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).