2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C12H13FO4 — CID 70018250

IUPAC2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1cccc(F)c1C(=O)O
InChIInChI=1S/C12H13FO4/c1-12(2,3)17-11(16)7-5-4-6-8(13)9(7)10(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXUGUVZDAEOVXOX-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.48
Rot. Bonds2

About 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 70018250) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID70018250
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1cccc(F)c1C(=O)O
InChIInChI=1S/C12H13FO4/c1-12(2,3)17-11(16)7-5-4-6-8(13)9(7)10(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXUGUVZDAEOVXOX-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 70018250) is 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is CC(C)(C)OC(=O)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is XUGUVZDAEOVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-12(2,3)17-11(16)7-5-4-6-8(13)9(7)10(14)15/h4-6H,1-3H3,(H,14,15).
What are the key properties of 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 70018250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).