2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid

C12H13F2NO3 — CID 146567123

IUPAC2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid
SMILESC[C@H]1CN(c2cc(F)c(C(=O)O)c(F)c2)CCO1
InChIInChI=1S/C12H13F2NO3/c1-7-6-15(2-3-18-7)8-4-9(13)11(12(16)17)10(14)5-8/h4-5,7H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyNTPLHRUGHHZGIX-ZETCQYMHSA-N
MW257.24 g/mol
LogP1.89
Rot. Bonds2

About 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid

2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid (PubChem CID 146567123) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid
PubChem CID146567123
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid
SMILESC[C@H]1CN(c2cc(F)c(C(=O)O)c(F)c2)CCO1
InChIInChI=1S/C12H13F2NO3/c1-7-6-15(2-3-18-7)8-4-9(13)11(12(16)17)10(14)5-8/h4-5,7H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyNTPLHRUGHHZGIX-ZETCQYMHSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-4-morpholin-4-ylbenzoic acid;ethane
CID 170587481
[2-fluoro-4-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 115366639
2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
CID 62946063
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
[5-fluoro-6-(2-methylmorpholin-4-yl)-2-pyridinyl]carbamic acid
CID 154942859
4-(4-carbamoyl-3,5-difluorophenyl)-2-methylpiperazine-1-carboxylic acid
CID 130202864
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
methyl 4-methyl-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxylate
CID 172634298
4-(3-chlorophenyl)-2-methylmorpholine
CID 170319463
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
CID 162358210
ethane;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethanone
CID 177031956

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid (CID 146567123) is 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid is C[C@H]1CN(c2cc(F)c(C(=O)O)c(F)c2)CCO1.
What is the InChIKey of 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid?
The InChIKey is NTPLHRUGHHZGIX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7-6-15(2-3-18-7)8-4-9(13)11(12(16)17)10(14)5-8/h4-5,7H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid?
2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid is sourced from PubChem (CID 146567123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).