3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C13H15F2NO5 — CID 167730713

IUPAC3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(OC(F)F)cc(C(=O)O)c1
InChIInChI=1S/C13H15F2NO5/c1-13(2,3)21-12(19)16-8-4-7(10(17)18)5-9(6-8)20-11(14)15/h4-6,11H,1-3H3,(H,16,19)(H,17,18)
InChIKeyZTBNRSYJHOKAGL-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.33
Rot. Bonds4

About 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 167730713) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID167730713
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Name3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(OC(F)F)cc(C(=O)O)c1
InChIInChI=1S/C13H15F2NO5/c1-13(2,3)21-12(19)16-8-4-7(10(17)18)5-9(6-8)20-11(14)15/h4-6,11H,1-3H3,(H,16,19)(H,17,18)
InChIKeyZTBNRSYJHOKAGL-UHFFFAOYSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 167730713) is 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1cc(OC(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is ZTBNRSYJHOKAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-13(2,3)21-12(19)16-8-4-7(10(17)18)5-9(6-8)20-11(14)15/h4-6,11H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 303.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 167730713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).