3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

C13H15ClFNO3 — CID 77272776

IUPAC3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
SMILESCC1CN(c2c(C(=O)O)ccc(F)c2Cl)CC(C)O1
InChIInChI=1S/C13H15ClFNO3/c1-7-5-16(6-8(2)19-7)12-9(13(17)18)3-4-10(15)11(12)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyGACFDKXHWYYJDX-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.79
Rot. Bonds2

About 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid

3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid (PubChem CID 77272776) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
PubChem CID77272776
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid
SMILESCC1CN(c2c(C(=O)O)ccc(F)c2Cl)CC(C)O1
InChIInChI=1S/C13H15ClFNO3/c1-7-5-16(6-8(2)19-7)12-9(13(17)18)3-4-10(15)11(12)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyGACFDKXHWYYJDX-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid (CID 77272776) is 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid is CC1CN(c2c(C(=O)O)ccc(F)c2Cl)CC(C)O1.
What is the InChIKey of 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid?
The InChIKey is GACFDKXHWYYJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-7-5-16(6-8(2)19-7)12-9(13(17)18)3-4-10(15)11(12)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid?
3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,6-dimethylmorpholin-4-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 77272776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).