ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C14H19FO4 — CID 69124474

IUPACethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC.CC(C)(C)OC(=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FO4.C2H6/c1-12(2,3)17-11(16)8-5-4-7(13)6-9(8)10(14)15;1-2/h4-6H,1-3H3,(H,14,15);1-2H3
InChIKeyXRAZEYPOYWFACE-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.51
Rot. Bonds2

About ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 69124474) has the molecular formula C14H19FO4 and a molecular weight of 270.30 g/mol. Its IUPAC name is ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Nameethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID69124474
Molecular FormulaC14H19FO4
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Nameethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC.CC(C)(C)OC(=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FO4.C2H6/c1-12(2,3)17-11(16)8-5-4-7(13)6-9(8)10(14)15;1-2/h4-6H,1-3H3,(H,14,15);1-2H3
InChIKeyXRAZEYPOYWFACE-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 167728053
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 2-ethenoxy-5-fluorobenzoate
CID 171935000
2-acetyl-5-fluorobenzoic acid
CID 117279010
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
CID 138570997

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 69124474) is ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is CC.CC(C)(C)OC(=O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is XRAZEYPOYWFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4.C2H6/c1-12(2,3)17-11(16)8-5-4-7(13)6-9(8)10(14)15;1-2/h4-6H,1-3H3,(H,14,15);1-2H3.
What are the key properties of ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 270.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 69124474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).