3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid

C12H14F2O3 — CID 84704416

IUPAC3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)(F)F)cc1CCC(=O)O
InChIInChI=1S/C12H14F2O3/c1-12(13,14)9-4-5-10(17-2)8(7-9)3-6-11(15)16/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyJRJPOIOIPBMDIQ-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.82
Rot. Bonds5

About 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid

3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid (PubChem CID 84704416) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
PubChem CID84704416
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)(F)F)cc1CCC(=O)O
InChIInChI=1S/C12H14F2O3/c1-12(13,14)9-4-5-10(17-2)8(7-9)3-6-11(15)16/h4-5,7H,3,6H2,1-2H3,(H,15,16)
InChIKeyJRJPOIOIPBMDIQ-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 117398962
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
CID 117379442
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117379450
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
CID 18684898
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid (CID 84704416) is 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid is COc1ccc(C(C)(F)F)cc1CCC(=O)O.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is JRJPOIOIPBMDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-12(13,14)9-4-5-10(17-2)8(7-9)3-6-11(15)16/h4-5,7H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 244.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 84704416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).