2-(2,3-difluoro-4-methylphenyl)hexanoic acid

C13H16F2O2 — CID 107514223

IUPAC2-(2,3-difluoro-4-methylphenyl)hexanoic acid
SMILESCCCCC(C(=O)O)c1ccc(C)c(F)c1F
InChIInChI=1S/C13H16F2O2/c1-3-4-5-10(13(16)17)9-7-6-8(2)11(14)12(9)15/h6-7,10H,3-5H2,1-2H3,(H,16,17)
InChIKeyZUNMNXCQIWKAQH-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.63
Rot. Bonds5

About 2-(2,3-difluoro-4-methylphenyl)hexanoic acid

2-(2,3-difluoro-4-methylphenyl)hexanoic acid (PubChem CID 107514223) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)hexanoic acid
PubChem CID107514223
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name2-(2,3-difluoro-4-methylphenyl)hexanoic acid
SMILESCCCCC(C(=O)O)c1ccc(C)c(F)c1F
InChIInChI=1S/C13H16F2O2/c1-3-4-5-10(13(16)17)9-7-6-8(2)11(14)12(9)15/h6-7,10H,3-5H2,1-2H3,(H,16,17)
InChIKeyZUNMNXCQIWKAQH-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
2-(2-methoxy-3,4-dimethylphenyl)hexanoic acid
CID 103434197
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-fluorophenyl)heptanoic acid
CID 106987341
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-phosphonophenyl)hexanoic acid
CID 66706013
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
CID 106987905

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)hexanoic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)hexanoic acid (CID 107514223) is 2-(2,3-difluoro-4-methylphenyl)hexanoic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)hexanoic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)hexanoic acid is CCCCC(C(=O)O)c1ccc(C)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)hexanoic acid?
The InChIKey is ZUNMNXCQIWKAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-4-5-10(13(16)17)9-7-6-8(2)11(14)12(9)15/h6-7,10H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)hexanoic acid?
2-(2,3-difluoro-4-methylphenyl)hexanoic acid has a molecular weight of 242.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)hexanoic acid is sourced from PubChem (CID 107514223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).