6-(2-fluoro-3-methylphenoxy)hexanoic acid

C13H17FO3 — CID 107655017

IUPAC6-(2-fluoro-3-methylphenoxy)hexanoic acid
SMILESCc1cccc(OCCCCCC(=O)O)c1F
InChIInChI=1S/C13H17FO3/c1-10-6-5-7-11(13(10)14)17-9-4-2-3-8-12(15)16/h5-7H,2-4,8-9H2,1H3,(H,15,16)
InChIKeyGONLPCPOQHKTTC-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.16
Rot. Bonds7

About 6-(2-fluoro-3-methylphenoxy)hexanoic acid

6-(2-fluoro-3-methylphenoxy)hexanoic acid (PubChem CID 107655017) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 6-(2-fluoro-3-methylphenoxy)hexanoic acid.

Molecular Properties

Compound Name6-(2-fluoro-3-methylphenoxy)hexanoic acid
PubChem CID107655017
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name6-(2-fluoro-3-methylphenoxy)hexanoic acid
SMILESCc1cccc(OCCCCCC(=O)O)c1F
InChIInChI=1S/C13H17FO3/c1-10-6-5-7-11(13(10)14)17-9-4-2-3-8-12(15)16/h5-7H,2-4,8-9H2,1H3,(H,15,16)
InChIKeyGONLPCPOQHKTTC-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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

7-(2-methylphenoxy)heptanoic acid
CID 92930643
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
6-(2-fluoro-3-methylphenoxy)hexan-2-ol
CID 107660302
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methylphenoxy)hexanoic acid?
The IUPAC name of 6-(2-fluoro-3-methylphenoxy)hexanoic acid (CID 107655017) is 6-(2-fluoro-3-methylphenoxy)hexanoic acid.
What is the SMILES notation for 6-(2-fluoro-3-methylphenoxy)hexanoic acid?
The canonical SMILES for 6-(2-fluoro-3-methylphenoxy)hexanoic acid is Cc1cccc(OCCCCCC(=O)O)c1F.
What is the InChIKey of 6-(2-fluoro-3-methylphenoxy)hexanoic acid?
The InChIKey is GONLPCPOQHKTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-10-6-5-7-11(13(10)14)17-9-4-2-3-8-12(15)16/h5-7H,2-4,8-9H2,1H3,(H,15,16).
What are the key properties of 6-(2-fluoro-3-methylphenoxy)hexanoic acid?
6-(2-fluoro-3-methylphenoxy)hexanoic acid has a molecular weight of 240.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-methylphenoxy)hexanoic acid is sourced from PubChem (CID 107655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).