4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid

C13H16F2O3 — CID 116838454

IUPAC4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
SMILESCOc1ccc(C(F)(F)CCC(=O)O)c(C)c1C
InChIInChI=1S/C13H16F2O3/c1-8-9(2)11(18-3)5-4-10(8)13(14,15)7-6-12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyDWBSZBVCOGSUFW-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.27
Rot. Bonds5

About 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid

4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid (PubChem CID 116838454) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
PubChem CID116838454
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
SMILESCOc1ccc(C(F)(F)CCC(=O)O)c(C)c1C
InChIInChI=1S/C13H16F2O3/c1-8-9(2)11(18-3)5-4-10(8)13(14,15)7-6-12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyDWBSZBVCOGSUFW-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,1-difluoropropyl)-4-methoxy-2,3-dimethylbenzene
CID 116841280
3-amino-3-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 82291925
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28745556
5,5-difluoro-5-(2-fluoro-4,5-dimethoxyphenyl)pentanoic acid
CID 62866050
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
4,4-difluoro-4-(2,4,5-trifluorophenyl)butanoic acid
CID 103303089
4-(4-ethoxy-3-methylphenyl)-4,4-difluorobutanoic acid
CID 116838445
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
N-[2-(4-methoxy-2,3-dimethylphenyl)-2-methylpropyl]-2-oxoacetamide
CID 115166846
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid (CID 116838454) is 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid is COc1ccc(C(F)(F)CCC(=O)O)c(C)c1C.
What is the InChIKey of 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
The InChIKey is DWBSZBVCOGSUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8-9(2)11(18-3)5-4-10(8)13(14,15)7-6-12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid?
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid is sourced from PubChem (CID 116838454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).