2-(2-fluorophenyl)-5-methylhexanoic acid

C13H17FO2 — CID 79439797

IUPAC2-(2-fluorophenyl)-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)c1ccccc1F
InChIInChI=1S/C13H17FO2/c1-9(2)7-8-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyHUWJJDZMMSDJDK-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.43
Rot. Bonds5

About 2-(2-fluorophenyl)-5-methylhexanoic acid

2-(2-fluorophenyl)-5-methylhexanoic acid (PubChem CID 79439797) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-methylhexanoic acid
PubChem CID79439797
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-(2-fluorophenyl)-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)c1ccccc1F
InChIInChI=1S/C13H17FO2/c1-9(2)7-8-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyHUWJJDZMMSDJDK-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-2-(2-fluorophenyl)butanoic acid
CID 82158228
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
2-(2-fluorophenyl)-3-methylsulfanylpropanoic acid
CID 117244463
2-(2-fluorophenyl)butanedioic acid
CID 50990542
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
5-ethoxy-2-(2-fluorophenyl)pentanoic acid
CID 79439803
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
(2S)-2-amino-4-(2-fluorophenyl)pentanedioic acid
CID 172697972
2-(2-fluorophenyl)-5-(4-methylphenoxy)pentanoic acid
CID 82136618
(1R)-1-(2-fluorophenyl)-4-methylpentan-1-amine
CID 94457975
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-methylhexanoic acid?
The IUPAC name of 2-(2-fluorophenyl)-5-methylhexanoic acid (CID 79439797) is 2-(2-fluorophenyl)-5-methylhexanoic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-5-methylhexanoic acid?
The canonical SMILES for 2-(2-fluorophenyl)-5-methylhexanoic acid is CC(C)CCC(C(=O)O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-5-methylhexanoic acid?
The InChIKey is HUWJJDZMMSDJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9(2)7-8-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-fluorophenyl)-5-methylhexanoic acid?
2-(2-fluorophenyl)-5-methylhexanoic acid has a molecular weight of 224.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-methylhexanoic acid is sourced from PubChem (CID 79439797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).