5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid

C13H17FO4 — CID 63292747

IUPAC5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
SMILESCC(C)OCCOCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FO4/c1-9(2)18-6-5-17-8-10-3-4-11(14)7-12(10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyPUCJHPFKNIDOSJ-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.47
Rot. Bonds7

About 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid

5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid (PubChem CID 63292747) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
PubChem CID63292747
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
SMILESCC(C)OCCOCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FO4/c1-9(2)18-6-5-17-8-10-3-4-11(14)7-12(10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyPUCJHPFKNIDOSJ-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N'-hydroxy-2-(2-propan-2-yloxyethoxymethyl)benzenecarboximidamide
CID 76994345
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
2-(but-2-enoxymethyl)-5-fluorobenzoic acid
CID 76994570
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
CID 104763722
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
5-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 63292963
5-fluoro-2-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 63292655
5-fluoro-N'-hydroxy-2-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 76994379
5-fluoro-2-(3-phenylprop-2-enoxymethyl)benzoic acid
CID 76994576

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid (CID 63292747) is 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid is CC(C)OCCOCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid?
The InChIKey is PUCJHPFKNIDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-9(2)18-6-5-17-8-10-3-4-11(14)7-12(10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid?
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid is sourced from PubChem (CID 63292747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).