3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid

C13H14F2O3 — CID 117393615

IUPAC3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(C(CC(=O)O)C2CC2)c(F)c1
InChIInChI=1S/C13H14F2O3/c1-18-8-4-10(14)13(11(15)5-8)9(6-12(16)17)7-2-3-7/h4-5,7,9H,2-3,6H2,1H3,(H,16,17)
InChIKeyFUSKXVTYQDKJNL-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.94
Rot. Bonds5

About 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid

3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid (PubChem CID 117393615) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
PubChem CID117393615
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(C(CC(=O)O)C2CC2)c(F)c1
InChIInChI=1S/C13H14F2O3/c1-18-8-4-10(14)13(11(15)5-8)9(6-12(16)17)7-2-3-7/h4-5,7,9H,2-3,6H2,1H3,(H,16,17)
InChIKeyFUSKXVTYQDKJNL-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
cyclopropyl-(2,6-difluoro-4-methoxyphenyl)methanol
CID 61099955
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-cyclopropyl-3-(4-ethoxy-2-fluorophenyl)propanoic acid
CID 117383667
3-cyclopropyl-3-(2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117373940
3-cyclopropyl-3-(4-fluoro-2-methoxy-3-methylphenyl)propanoic acid
CID 117383677
3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117472174
3-cyclopropyl-3-(3-fluoro-6-hydroxy-2-methylphenyl)propanoic acid
CID 117348801
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-3-cyclopropylpropanoic acid
CID 117454452
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid (CID 117393615) is 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid is COc1cc(F)c(C(CC(=O)O)C2CC2)c(F)c1.
What is the InChIKey of 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is FUSKXVTYQDKJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-18-8-4-10(14)13(11(15)5-8)9(6-12(16)17)7-2-3-7/h4-5,7,9H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid?
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 256.25 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117393615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).