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

C11H10ClF3O2 — CID 117420467

IUPAC3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(F)c(F)cc(Cl)c1F)C(=O)O
InChIInChI=1S/C11H10ClF3O2/c1-11(2,10(16)17)4-5-8(14)6(12)3-7(13)9(5)15/h3H,4H2,1-2H3,(H,16,17)
InChIKeyRRWZUNDILKIMFE-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.41
Rot. Bonds3

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

3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 117420467) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
PubChem CID117420467
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(F)c(F)cc(Cl)c1F)C(=O)O
InChIInChI=1S/C11H10ClF3O2/c1-11(2,10(16)17)4-5-8(14)6(12)3-7(13)9(5)15/h3H,4H2,1-2H3,(H,16,17)
InChIKeyRRWZUNDILKIMFE-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.41
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-methoxy-6-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439277
3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
CID 117384557
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid
CID 117357574
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
1-chloro-2,4,5-trifluoro-3-propylbenzene
CID 144809171
3-(3-bromo-2-fluoro-5,6-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117488114
3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117363746

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid (CID 117420467) is 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1c(F)c(F)cc(Cl)c1F)C(=O)O.
What is the InChIKey of 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is RRWZUNDILKIMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-11(2,10(16)17)4-5-8(14)6(12)3-7(13)9(5)15/h3H,4H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid?
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 266.65 g/mol, XLogP of 3.41, 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)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117420467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).