2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid

C12H13F3O4 — CID 117445688

IUPAC2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(C(F)(F)F)cc1OC
InChIInChI=1S/C12H13F3O4/c1-6(11(16)17)7-4-9(18-2)10(19-3)5-8(7)12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeyFPYVCBZUVIPNJU-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.91
Rot. Bonds4

About 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid

2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117445688) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117445688
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(C(F)(F)F)cc1OC
InChIInChI=1S/C12H13F3O4/c1-6(11(16)17)7-4-9(18-2)10(19-3)5-8(7)12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeyFPYVCBZUVIPNJU-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117393928
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]butanal
CID 117442086
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116
5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid (CID 117445688) is 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid is COc1cc(C(C)C(=O)O)c(C(F)(F)F)cc1OC.
What is the InChIKey of 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is FPYVCBZUVIPNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-6(11(16)17)7-4-9(18-2)10(19-3)5-8(7)12(13,14)15/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid?
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117445688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).