3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid

C16H21F2NO4 — CID 136552920

IUPAC3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid
SMILESCC1CN(CCOc2cccc(C(=O)O)c2)CC(C)(C(F)F)O1
InChIInChI=1S/C16H21F2NO4/c1-11-9-19(10-16(2,23-11)15(17)18)6-7-22-13-5-3-4-12(8-13)14(20)21/h3-5,8,11,15H,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyJFBXZYNKRZAYOU-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.51
Rot. Bonds6

About 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid

3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid (PubChem CID 136552920) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid
PubChem CID136552920
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid
SMILESCC1CN(CCOc2cccc(C(=O)O)c2)CC(C)(C(F)F)O1
InChIInChI=1S/C16H21F2NO4/c1-11-9-19(10-16(2,23-11)15(17)18)6-7-22-13-5-3-4-12(8-13)14(20)21/h3-5,8,11,15H,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyJFBXZYNKRZAYOU-UHFFFAOYSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43593001
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63609414
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid (CID 136552920) is 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid is CC1CN(CCOc2cccc(C(=O)O)c2)CC(C)(C(F)F)O1.
What is the InChIKey of 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid?
The InChIKey is JFBXZYNKRZAYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-11-9-19(10-16(2,23-11)15(17)18)6-7-22-13-5-3-4-12(8-13)14(20)21/h3-5,8,11,15H,6-7,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid?
3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 136552920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).