3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid

C12H13ClF2O3 — CID 117446921

IUPAC3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid
SMILESCOCc1c(Cl)cc(CC(C)C(=O)O)c(F)c1F
InChIInChI=1S/C12H13ClF2O3/c1-6(12(16)17)3-7-4-9(13)8(5-18-2)11(15)10(7)14/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyJDSKAPKVCCLPHJ-UHFFFAOYSA-N
MW278.68 g/mol
LogP3.03
Rot. Bonds5

About 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid

3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid (PubChem CID 117446921) has the molecular formula C12H13ClF2O3 and a molecular weight of 278.68 g/mol. Its IUPAC name is 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid
PubChem CID117446921
Molecular FormulaC12H13ClF2O3
Molecular Weight278.68 g/mol
Exact Mass278.05
IUPAC Name3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid
SMILESCOCc1c(Cl)cc(CC(C)C(=O)O)c(F)c1F
InChIInChI=1S/C12H13ClF2O3/c1-6(12(16)17)3-7-4-9(13)8(5-18-2)11(15)10(7)14/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyJDSKAPKVCCLPHJ-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.68
LogP ≤ 53.03
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

[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]methanol
CID 117318845
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117490387
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
2-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]-2-hydroxyacetic acid
CID 117374799
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
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-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid (CID 117446921) is 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid is COCc1c(Cl)cc(CC(C)C(=O)O)c(F)c1F.
What is the InChIKey of 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is JDSKAPKVCCLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O3/c1-6(12(16)17)3-7-4-9(13)8(5-18-2)11(15)10(7)14/h4,6H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid?
3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 278.68 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117446921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).