3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid

C13H15F3O2 — CID 117404445

IUPAC3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)c1cc(F)c(F)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H15F3O2/c1-7(14)8-4-9(12(16)10(15)5-8)13(2,3)6-11(17)18/h4-5,7H,6H2,1-3H3,(H,17,18)
InChIKeyXEJWTKUQSCJKTG-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.75
Rot. Bonds4

About 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid

3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid (PubChem CID 117404445) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
PubChem CID117404445
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)c1cc(F)c(F)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H15F3O2/c1-7(14)8-4-9(12(16)10(15)5-8)13(2,3)6-11(17)18/h4-5,7H,6H2,1-3H3,(H,17,18)
InChIKeyXEJWTKUQSCJKTG-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398938
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
1-[2,3-difluoro-5-(1-fluoroethyl)phenyl]propan-2-one
CID 84681626
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(5-cyano-2,4-difluorophenyl)-3-methylbutanoic acid
CID 117350066
2-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117362497
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid (CID 117404445) is 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid is CC(F)c1cc(F)c(F)c(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is XEJWTKUQSCJKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-7(14)8-4-9(12(16)10(15)5-8)13(2,3)6-11(17)18/h4-5,7H,6H2,1-3H3,(H,17,18).
What are the key properties of 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid?
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117404445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).