5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid

C13H14FNO5 — CID 106200396

IUPAC5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1cc(OCCC2CCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FNO5/c14-10-7-11(15(18)19)12(6-9(10)13(16)17)20-5-4-8-2-1-3-8/h6-8H,1-5H2,(H,16,17)
InChIKeyFHACOQXKRLGKRM-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.00
Rot. Bonds6

About 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid

5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid (PubChem CID 106200396) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
PubChem CID106200396
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1cc(OCCC2CCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FNO5/c14-10-7-11(15(18)19)12(6-9(10)13(16)17)20-5-4-8-2-1-3-8/h6-8H,1-5H2,(H,16,17)
InChIKeyFHACOQXKRLGKRM-UHFFFAOYSA-N
XLogP3.00
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
CID 104699220
4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid (CID 106200396) is 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid is O=C(O)c1cc(OCCC2CCC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid?
The InChIKey is FHACOQXKRLGKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5/c14-10-7-11(15(18)19)12(6-9(10)13(16)17)20-5-4-8-2-1-3-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid?
5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid has a molecular weight of 283.25 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 106200396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).