2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid

C13H16FNO3 — CID 107119326

IUPAC2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2F)CCO1
InChIInChI=1S/C13H16FNO3/c1-9-7-15(5-6-18-9)8-10-3-2-4-11(12(10)14)13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyCBXUTTQWGFLHOT-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.74
Rot. Bonds3

About 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid

2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid (PubChem CID 107119326) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
PubChem CID107119326
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2F)CCO1
InChIInChI=1S/C13H16FNO3/c1-9-7-15(5-6-18-9)8-10-3-2-4-11(12(10)14)13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyCBXUTTQWGFLHOT-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid (CID 107119326) is 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid is CC1CN(Cc2cccc(C(=O)O)c2F)CCO1.
What is the InChIKey of 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
The InChIKey is CBXUTTQWGFLHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-7-15(5-6-18-9)8-10-3-2-4-11(12(10)14)13(16)17/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 107119326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).