2-fluoro-4-(pentoxymethyl)benzoic acid

C13H17FO3 — CID 106698387

IUPAC2-fluoro-4-(pentoxymethyl)benzoic acid
SMILESCCCCCOCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FO3/c1-2-3-4-7-17-9-10-5-6-11(13(15)16)12(14)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyZWCRVTXIODFPTH-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.23
Rot. Bonds7

About 2-fluoro-4-(pentoxymethyl)benzoic acid

2-fluoro-4-(pentoxymethyl)benzoic acid (PubChem CID 106698387) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-fluoro-4-(pentoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(pentoxymethyl)benzoic acid
PubChem CID106698387
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name2-fluoro-4-(pentoxymethyl)benzoic acid
SMILESCCCCCOCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FO3/c1-2-3-4-7-17-9-10-5-6-11(13(15)16)12(14)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyZWCRVTXIODFPTH-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-fluoro-4-nonylbenzoic acid
CID 57292315
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
methyl 2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoate
CID 106698538
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
4-(cyclohexylmethoxymethyl)-2-fluorobenzoic acid
CID 106698414
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(pentoxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(pentoxymethyl)benzoic acid (CID 106698387) is 2-fluoro-4-(pentoxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(pentoxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(pentoxymethyl)benzoic acid is CCCCCOCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(pentoxymethyl)benzoic acid?
The InChIKey is ZWCRVTXIODFPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-2-3-4-7-17-9-10-5-6-11(13(15)16)12(14)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-4-(pentoxymethyl)benzoic acid?
2-fluoro-4-(pentoxymethyl)benzoic acid has a molecular weight of 240.27 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(pentoxymethyl)benzoic acid is sourced from PubChem (CID 106698387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).