5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid

C13H16F2O2 — CID 79731840

IUPAC5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid
SMILESCc1cc(CCC(C)CC(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2O2/c1-8(5-13(16)17)3-4-10-6-9(2)11(14)7-12(10)15/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyWEEQBTNVTZSSSE-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.32
Rot. Bonds5

About 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid

5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid (PubChem CID 79731840) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid
PubChem CID79731840
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid
SMILESCc1cc(CCC(C)CC(=O)O)c(F)cc1F
InChIInChI=1S/C13H16F2O2/c1-8(5-13(16)17)3-4-10-6-9(2)11(14)7-12(10)15/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyWEEQBTNVTZSSSE-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
CID 90734315
5-(2,5-dichlorothiophen-3-yl)-3-methylpentanoic acid
CID 62932967
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 117042170
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
1-[2-(2,4-difluoro-5-methylphenyl)ethyl]-2,3,4-trifluoro-5-methylbenzene
CID 166874468
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
3-methyl-5-(2-methylnaphthalen-1-yl)pentanoic acid
CID 81432803

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid?
The IUPAC name of 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid (CID 79731840) is 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid.
What is the SMILES notation for 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid?
The canonical SMILES for 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid is Cc1cc(CCC(C)CC(=O)O)c(F)cc1F.
What is the InChIKey of 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid?
The InChIKey is WEEQBTNVTZSSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-8(5-13(16)17)3-4-10-6-9(2)11(14)7-12(10)15/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid?
5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid has a molecular weight of 242.26 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluoro-5-methylphenyl)-3-methylpentanoic acid is sourced from PubChem (CID 79731840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).