3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid

C11H9F5O2 — CID 117423816

IUPAC3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-11(2,3-4(17)18)5-6(12)8(14)10(16)9(15)7(5)13/h3H2,1-2H3,(H,17,18)
InChIKeyFYSIJEKLWQEQGX-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.13
Rot. Bonds3

About 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid

3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 117423816) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
PubChem CID117423816
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-11(2,3-4(17)18)5-6(12)8(14)10(16)9(15)7(5)13/h3H2,1-2H3,(H,17,18)
InChIKeyFYSIJEKLWQEQGX-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
CID 117494264
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The IUPAC name of 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 117423816) is 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The canonical SMILES for 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid is CC(C)(CC(=O)O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The InChIKey is FYSIJEKLWQEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-11(2,3-4(17)18)5-6(12)8(14)10(16)9(15)7(5)13/h3H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 268.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 117423816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).