5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid

C14H18F2O2 — CID 62942566

IUPAC5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid
SMILESCc1ccc(C)c(C(F)(F)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H18F2O2/c1-9-4-5-11(3)12(6-9)14(15,16)8-10(2)7-13(17)18/h4-6,10H,7-8H2,1-3H3,(H,17,18)
InChIKeyKUEZFEURBFDWGT-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.90
Rot. Bonds5

About 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid

5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid (PubChem CID 62942566) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid
PubChem CID62942566
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid
SMILESCc1ccc(C)c(C(F)(F)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H18F2O2/c1-9-4-5-11(3)12(6-9)14(15,16)8-10(2)7-13(17)18/h4-6,10H,7-8H2,1-3H3,(H,17,18)
InChIKeyKUEZFEURBFDWGT-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204
5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102764325
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
2-(2,5-dimethylphenyl)-2-fluoropropanoic acid
CID 105425199
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
CID 63074112
5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102828994
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62964709
4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
CID 115219692
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid?
The IUPAC name of 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid (CID 62942566) is 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid?
The canonical SMILES for 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid is Cc1ccc(C)c(C(F)(F)CC(C)CC(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid?
The InChIKey is KUEZFEURBFDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-9-4-5-11(3)12(6-9)14(15,16)8-10(2)7-13(17)18/h4-6,10H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid?
5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid has a molecular weight of 256.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid is sourced from PubChem (CID 62942566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).