3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid

C13H15F3O5 — CID 97180363

IUPAC3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid
SMILESCOc1ccc([C@@H](OCCC(=O)O)C(F)(F)F)cc1OC
InChIInChI=1S/C13H15F3O5/c1-19-9-4-3-8(7-10(9)20-2)12(13(14,15)16)21-6-5-11(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyMHVAWXIXSKSLSR-GFCCVEGCSA-N
MW308.25 g/mol
LogP2.80
Rot. Bonds7

About 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid

3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid (PubChem CID 97180363) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid
PubChem CID97180363
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid
SMILESCOc1ccc([C@@H](OCCC(=O)O)C(F)(F)F)cc1OC
InChIInChI=1S/C13H15F3O5/c1-19-9-4-3-8(7-10(9)20-2)12(13(14,15)16)21-6-5-11(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyMHVAWXIXSKSLSR-GFCCVEGCSA-N
XLogP2.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776
3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
CID 65439316
2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 70589172
1-(3,4-dimethoxyphenyl)-1-propoxypentan-2-one
CID 83226465
N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine
CID 150979682
3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398262
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid?
The IUPAC name of 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid (CID 97180363) is 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid.
What is the SMILES notation for 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid?
The canonical SMILES for 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid is COc1ccc([C@@H](OCCC(=O)O)C(F)(F)F)cc1OC.
What is the InChIKey of 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid?
The InChIKey is MHVAWXIXSKSLSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-19-9-4-3-8(7-10(9)20-2)12(13(14,15)16)21-6-5-11(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid?
3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid has a molecular weight of 308.25 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethoxy]propanoic acid is sourced from PubChem (CID 97180363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).