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

C13H16F2O3 — CID 117398962

IUPAC3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C(C)(F)F)cc1CC(C)C(=O)O
InChIInChI=1S/C13H16F2O3/c1-8(12(16)17)6-9-7-10(13(2,14)15)4-5-11(9)18-3/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyDTTDGJXHOWLOGU-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.07
Rot. Bonds5

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

3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 117398962) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
PubChem CID117398962
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(C(C)(F)F)cc1CC(C)C(=O)O
InChIInChI=1S/C13H16F2O3/c1-8(12(16)17)6-9-7-10(13(2,14)15)4-5-11(9)18-3/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyDTTDGJXHOWLOGU-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
2-amino-3-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
CID 3935984
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117468915
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid
CID 70957387
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid (CID 117398962) is 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid is COc1ccc(C(C)(F)F)cc1CC(C)C(=O)O.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is DTTDGJXHOWLOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-8(12(16)17)6-9-7-10(13(2,14)15)4-5-11(9)18-3/h4-5,7-8H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid?
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.07, 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]-2-methylpropanoic acid is sourced from PubChem (CID 117398962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).