3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid

C10H8ClF3O2 — CID 117384557

IUPAC3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1c(F)c(F)cc(Cl)c1F)C(=O)O
InChIInChI=1S/C10H8ClF3O2/c1-4(10(15)16)2-5-8(13)6(11)3-7(12)9(5)14/h3-4H,2H2,1H3,(H,15,16)
InChIKeyPUYFYKWQMUMYQM-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.02
Rot. Bonds3

About 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid

3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid (PubChem CID 117384557) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
PubChem CID117384557
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1c(F)c(F)cc(Cl)c1F)C(=O)O
InChIInChI=1S/C10H8ClF3O2/c1-4(10(15)16)2-5-8(13)6(11)3-7(12)9(5)14/h3-4H,2H2,1H3,(H,15,16)
InChIKeyPUYFYKWQMUMYQM-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-fluoro-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 84802694
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 117416056
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117446921
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
3-[5-(difluoromethyl)-2,3-difluorophenyl]-2-methylpropanoic acid
CID 117378292
1-chloro-2,4,5-trifluoro-3-propylbenzene
CID 144809171
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid (CID 117384557) is 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid is CC(Cc1c(F)c(F)cc(Cl)c1F)C(=O)O.
What is the InChIKey of 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid?
The InChIKey is PUYFYKWQMUMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-4(10(15)16)2-5-8(13)6(11)3-7(12)9(5)14/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid?
3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid has a molecular weight of 252.62 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117384557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).