2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid

C13H15F2NO3 — CID 67357187

IUPAC2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid
SMILESC[C@@H]1CN(c2c(C(=O)O)ccc(F)c2F)C[C@@H](C)O1
InChIInChI=1S/C13H15F2NO3/c1-7-5-16(6-8(2)19-7)12-9(13(17)18)3-4-10(14)11(12)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyNVZJICPBCCSKPX-HTQZYQBOSA-N
MW271.26 g/mol
LogP2.28
Rot. Bonds2

About 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid (PubChem CID 67357187) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid
PubChem CID67357187
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid
SMILESC[C@@H]1CN(c2c(C(=O)O)ccc(F)c2F)C[C@@H](C)O1
InChIInChI=1S/C13H15F2NO3/c1-7-5-16(6-8(2)19-7)12-9(13(17)18)3-4-10(14)11(12)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/t7-,8-/m1/s1
InChIKeyNVZJICPBCCSKPX-HTQZYQBOSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid?
The IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid (CID 67357187) is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid?
The canonical SMILES for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid is C[C@@H]1CN(c2c(C(=O)O)ccc(F)c2F)C[C@@H](C)O1.
What is the InChIKey of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid?
The InChIKey is NVZJICPBCCSKPX-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7-5-16(6-8(2)19-7)12-9(13(17)18)3-4-10(14)11(12)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/t7-,8-/m1/s1.
What are the key properties of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid?
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzoic acid is sourced from PubChem (CID 67357187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).