2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid

C16H22FNO3 — CID 106699430

IUPAC2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)c(F)c2)CC(C)(C)O1
InChIInChI=1S/C16H22FNO3/c1-15(2)9-18(10-16(3,4)21-15)8-11-5-6-12(14(19)20)13(17)7-11/h5-7H,8-10H2,1-4H3,(H,19,20)
InChIKeyCOGCAQXSDCSJJF-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.91
Rot. Bonds3

About 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid

2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid (PubChem CID 106699430) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
PubChem CID106699430
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)c(F)c2)CC(C)(C)O1
InChIInChI=1S/C16H22FNO3/c1-15(2)9-18(10-16(3,4)21-15)8-11-5-6-12(14(19)20)13(17)7-11/h5-7H,8-10H2,1-4H3,(H,19,20)
InChIKeyCOGCAQXSDCSJJF-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318976
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342
[4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methanol
CID 102745130
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892
2-methoxy-5-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenol
CID 102746757
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid (CID 106699430) is 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid is CC1(C)CN(Cc2ccc(C(=O)O)c(F)c2)CC(C)(C)O1.
What is the InChIKey of 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
The InChIKey is COGCAQXSDCSJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-15(2)9-18(10-16(3,4)21-15)8-11-5-6-12(14(19)20)13(17)7-11/h5-7H,8-10H2,1-4H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid?
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 106699430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).