5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid

C14H12ClFN2O2 — CID 68863116

IUPAC5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)cc1C(=O)O)c1ccc(F)cn1
InChIInChI=1S/C14H12ClFN2O2/c1-18(13-5-4-11(16)7-17-13)8-9-2-3-10(15)6-12(9)14(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyJXGOYUUOPRTZGX-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.21
Rot. Bonds4

About 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid

5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid (PubChem CID 68863116) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid
PubChem CID68863116
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)cc1C(=O)O)c1ccc(F)cn1
InChIInChI=1S/C14H12ClFN2O2/c1-18(13-5-4-11(16)7-17-13)8-9-2-3-10(15)6-12(9)14(19)20/h2-7H,8H2,1H3,(H,19,20)
InChIKeyJXGOYUUOPRTZGX-UHFFFAOYSA-N
XLogP3.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid (CID 68863116) is 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid is CN(Cc1ccc(Cl)cc1C(=O)O)c1ccc(F)cn1.
What is the InChIKey of 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid?
The InChIKey is JXGOYUUOPRTZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-18(13-5-4-11(16)7-17-13)8-9-2-3-10(15)6-12(9)14(19)20/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid?
5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid has a molecular weight of 294.71 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 68863116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).