3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid

C13H16F2O3 — CID 116839856

IUPAC3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
SMILESCOc1cc(C)c(CC(F)(F)CC(=O)O)cc1C
InChIInChI=1S/C13H16F2O3/c1-8-5-11(18-3)9(2)4-10(8)6-13(14,15)7-12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyKORNFJDVUOMNPN-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.96
Rot. Bonds5

About 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid

3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid (PubChem CID 116839856) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
PubChem CID116839856
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
SMILESCOc1cc(C)c(CC(F)(F)CC(=O)O)cc1C
InChIInChI=1S/C13H16F2O3/c1-8-5-11(18-3)9(2)4-10(8)6-13(14,15)7-12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyKORNFJDVUOMNPN-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 116838235
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
2,2,2-trifluoro-N-[(4-methoxy-2,5-dimethylphenyl)methyl]acetamide
CID 115190244
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
1-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-2-amine
CID 82126568
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 82049543
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64671122
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-hydroxy-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpropanamide
CID 115178746

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid?
The IUPAC name of 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid (CID 116839856) is 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid is COc1cc(C)c(CC(F)(F)CC(=O)O)cc1C.
What is the InChIKey of 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid?
The InChIKey is KORNFJDVUOMNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8-5-11(18-3)9(2)4-10(8)6-13(14,15)7-12(16)17/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid?
3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid has a molecular weight of 258.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 116839856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).