3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid

C11H11ClF2O3 — CID 117416056

IUPAC3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(F)c(CC(C)C(=O)O)c(F)c1Cl
InChIInChI=1S/C11H11ClF2O3/c1-5(11(15)16)3-6-7(13)4-8(17-2)9(12)10(6)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyXWLWTQQRSYZGBO-UHFFFAOYSA-N
MW264.65 g/mol
LogP2.89
Rot. Bonds4

About 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid

3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 117416056) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID117416056
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Name3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1cc(F)c(CC(C)C(=O)O)c(F)c1Cl
InChIInChI=1S/C11H11ClF2O3/c1-5(11(15)16)3-6-7(13)4-8(17-2)9(12)10(6)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyXWLWTQQRSYZGBO-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-hydroxyacetic acid
CID 117384549
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
CID 117384557
3-(2-fluoro-3-hydroxy-6-methoxyphenyl)-2-methylpropanoic acid
CID 84792120
3-(4-chloro-3-hydroxy-5-methoxyphenyl)-2-methylpropanoic acid
CID 84802661
3-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430043
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622
3-(3-chloro-5-fluoro-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 84802694
2-(3-chloro-2,6-difluoro-4-methoxyphenyl)propan-1-ol
CID 117345751
1-(3-chloro-2,4-difluoro-6-methoxyphenyl)propan-2-one
CID 84797165

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid (CID 117416056) is 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid is COc1cc(F)c(CC(C)C(=O)O)c(F)c1Cl.
What is the InChIKey of 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is XWLWTQQRSYZGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-5(11(15)16)3-6-7(13)4-8(17-2)9(12)10(6)14/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid?
3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 264.65 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117416056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).