3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid

C11H11ClF2O3 — CID 117416062

IUPAC3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cc(F)c(Cl)c1F
InChIInChI=1S/C11H11ClF2O3/c1-5(11(15)16)3-6-4-7(13)8(12)9(14)10(6)17-2/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyCFDFAVNBFGYZBB-UHFFFAOYSA-N
MW264.65 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid

3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 117416062) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
PubChem CID117416062
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Name3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cc(F)c(Cl)c1F
InChIInChI=1S/C11H11ClF2O3/c1-5(11(15)16)3-6-4-7(13)8(12)9(14)10(6)17-2/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyCFDFAVNBFGYZBB-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_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117384544
3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 117416056
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
CID 84781211
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
(4-chloro-3,5-difluoro-2-methoxyphenyl)methanesulfonyl chloride
CID 117469959
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid (CID 117416062) is 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid is COc1c(CC(C)C(=O)O)cc(F)c(Cl)c1F.
What is the InChIKey of 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is CFDFAVNBFGYZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c1-5(11(15)16)3-6-4-7(13)8(12)9(14)10(6)17-2/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid?
3-(4-chloro-3,5-difluoro-2-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-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117416062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).