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

C13H16FNO3 — CID 55170973

IUPAC5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1CN(Cc2ccc(F)cc2C(=O)O)CCO1
InChIInChI=1S/C13H16FNO3/c1-9-7-15(4-5-18-9)8-10-2-3-11(14)6-12(10)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyAJDDSURVSGHZJI-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.74
Rot. Bonds3

About 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid

5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid (PubChem CID 55170973) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
PubChem CID55170973
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1CN(Cc2ccc(F)cc2C(=O)O)CCO1
InChIInChI=1S/C13H16FNO3/c1-9-7-15(4-5-18-9)8-10-2-3-11(14)6-12(10)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyAJDDSURVSGHZJI-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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Related Compounds

4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 107119326
[4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 64768324
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
1-(2,5-difluorophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794572
5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 76994225
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzoic acid
CID 113336310
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid (CID 55170973) is 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid is CC1CN(Cc2ccc(F)cc2C(=O)O)CCO1.
What is the InChIKey of 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
The InChIKey is AJDDSURVSGHZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-7-15(4-5-18-9)8-10-2-3-11(14)6-12(10)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid?
5-fluoro-2-[(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 5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 55170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).