3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid

C13H13ClF2O2 — CID 117439156

IUPAC3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
SMILESCc1cc(Cl)c(F)c(C(CC(=O)O)C2CC2)c1F
InChIInChI=1S/C13H13ClF2O2/c1-6-4-9(14)13(16)11(12(6)15)8(5-10(17)18)7-2-3-7/h4,7-8H,2-3,5H2,1H3,(H,17,18)
InChIKeyWUDBQYMSYDADGO-UHFFFAOYSA-N
MW274.69 g/mol
LogP3.89
Rot. Bonds4

About 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid

3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117439156) has the molecular formula C13H13ClF2O2 and a molecular weight of 274.69 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
PubChem CID117439156
Molecular FormulaC13H13ClF2O2
Molecular Weight274.69 g/mol
Exact Mass274.06
IUPAC Name3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
SMILESCc1cc(Cl)c(F)c(C(CC(=O)O)C2CC2)c1F
InChIInChI=1S/C13H13ClF2O2/c1-6-4-9(14)13(16)11(12(6)15)8(5-10(17)18)7-2-3-7/h4,7-8H,2-3,5H2,1H3,(H,17,18)
InChIKeyWUDBQYMSYDADGO-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 53.89
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-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-(3-chloro-2-methoxy-6-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425303
3-(6-chloro-2-methoxy-3-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425288
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-3-cyclopropylpropanoic acid
CID 117454452
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid (CID 117439156) is 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid is Cc1cc(Cl)c(F)c(C(CC(=O)O)C2CC2)c1F.
What is the InChIKey of 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is WUDBQYMSYDADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O2/c1-6-4-9(14)13(16)11(12(6)15)8(5-10(17)18)7-2-3-7/h4,7-8H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid?
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 274.69 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117439156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).