2-fluoro-5-(heptoxymethyl)benzoic acid

C15H21FO3 — CID 114012263

IUPAC2-fluoro-5-(heptoxymethyl)benzoic acid
SMILESCCCCCCCOCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H21FO3/c1-2-3-4-5-6-9-19-11-12-7-8-14(16)13(10-12)15(17)18/h7-8,10H,2-6,9,11H2,1H3,(H,17,18)
InChIKeyBUMLRWVOYLFMGA-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.01
Rot. Bonds9

About 2-fluoro-5-(heptoxymethyl)benzoic acid

2-fluoro-5-(heptoxymethyl)benzoic acid (PubChem CID 114012263) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-fluoro-5-(heptoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(heptoxymethyl)benzoic acid
PubChem CID114012263
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name2-fluoro-5-(heptoxymethyl)benzoic acid
SMILESCCCCCCCOCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H21FO3/c1-2-3-4-5-6-9-19-11-12-7-8-14(16)13(10-12)15(17)18/h7-8,10H,2-6,9,11H2,1H3,(H,17,18)
InChIKeyBUMLRWVOYLFMGA-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.01
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-(pentoxymethyl)benzoic acid
CID 106698387
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
2-fluoro-5-(2-phenoxyethoxymethyl)benzoic acid
CID 107881120
[2-fluoro-5-(heptoxymethyl)phenyl]methanamine
CID 107878945
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
2-fluoro-5-(2-thiophen-2-ylethoxymethyl)benzoic acid
CID 107881207
4-(hexoxymethyl)phenol
CID 14816980
2-fluoro-4-nonylbenzoic acid
CID 57292315

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(heptoxymethyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(heptoxymethyl)benzoic acid (CID 114012263) is 2-fluoro-5-(heptoxymethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(heptoxymethyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(heptoxymethyl)benzoic acid is CCCCCCCOCc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(heptoxymethyl)benzoic acid?
The InChIKey is BUMLRWVOYLFMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-2-3-4-5-6-9-19-11-12-7-8-14(16)13(10-12)15(17)18/h7-8,10H,2-6,9,11H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-(heptoxymethyl)benzoic acid?
2-fluoro-5-(heptoxymethyl)benzoic acid has a molecular weight of 268.33 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(heptoxymethyl)benzoic acid is sourced from PubChem (CID 114012263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).