3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid

C16H20F3NO3 — CID 122034789

IUPAC3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)CC(C)(C(F)(F)F)O1
InChIInChI=1S/C16H20F3NO3/c1-14(2)9-20(10-15(3,23-14)16(17,18)19)8-11-5-4-6-12(7-11)13(21)22/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyMISBAUXBALLMGB-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.32
Rot. Bonds3

About 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid

3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 122034789) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
PubChem CID122034789
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)CC(C)(C(F)(F)F)O1
InChIInChI=1S/C16H20F3NO3/c1-14(2)9-20(10-15(3,23-14)16(17,18)19)8-11-5-4-6-12(7-11)13(21)22/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyMISBAUXBALLMGB-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777343
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743954
3-[[(2R)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 124945933
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid (CID 122034789) is 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid is CC1(C)CN(Cc2cccc(C(=O)O)c2)CC(C)(C(F)(F)F)O1.
What is the InChIKey of 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is MISBAUXBALLMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-14(2)9-20(10-15(3,23-14)16(17,18)19)8-11-5-4-6-12(7-11)13(21)22/h4-7H,8-10H2,1-3H3,(H,21,22).
What are the key properties of 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid?
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 122034789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).