3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid

C15H19FO4 — CID 69119210

IUPAC3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
SMILESCCOC(=O)c1ccc(CC(C)(C)C)c(F)c1C(=O)O
InChIInChI=1S/C15H19FO4/c1-5-20-14(19)10-7-6-9(8-15(2,3)4)12(16)11(10)13(17)18/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyNEGFNLIALVBJFI-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.29
Rot. Bonds4

About 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid

3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid (PubChem CID 69119210) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
PubChem CID69119210
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
SMILESCCOC(=O)c1ccc(CC(C)(C)C)c(F)c1C(=O)O
InChIInChI=1S/C15H19FO4/c1-5-20-14(19)10-7-6-9(8-15(2,3)4)12(16)11(10)13(17)18/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyNEGFNLIALVBJFI-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69124985
6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
CID 69119220
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
CID 69119074
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
CID 158805462

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid (CID 69119210) is 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid is CCOC(=O)c1ccc(CC(C)(C)C)c(F)c1C(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid?
The InChIKey is NEGFNLIALVBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-5-20-14(19)10-7-6-9(8-15(2,3)4)12(16)11(10)13(17)18/h6-7H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid?
3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid is sourced from PubChem (CID 69119210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).