3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid

C11H9ClF4O2 — CID 115113034

IUPAC3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C11H9ClF4O2/c1-11(2,3-4(17)18)5-7(13)9(15)6(12)10(16)8(5)14/h3H2,1-2H3,(H,17,18)
InChIKeyMZWJHOUQDZHZIV-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.65
Rot. Bonds3

About 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid

3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid (PubChem CID 115113034) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
PubChem CID115113034
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C11H9ClF4O2/c1-11(2,3-4(17)18)5-7(13)9(15)6(12)10(16)8(5)14/h3H2,1-2H3,(H,17,18)
InChIKeyMZWJHOUQDZHZIV-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.65
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-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
CID 117494264
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
CID 117462487
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid (CID 115113034) is 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid?
The InChIKey is MZWJHOUQDZHZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c1-11(2,3-4(17)18)5-7(13)9(15)6(12)10(16)8(5)14/h3H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid?
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid has a molecular weight of 284.64 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 115113034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).