2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid

C12H14F3NO4 — CID 60997863

IUPAC2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCOc1ccc(OC)c(C(NCC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C12H14F3NO4/c1-19-7-3-4-9(20-2)8(5-7)10(11(17)18)16-6-12(13,14)15/h3-5,10,16H,6H2,1-2H3,(H,17,18)
InChIKeyQSSIEAVMUMBKEU-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.98
Rot. Bonds6

About 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 60997863) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID60997863
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCOc1ccc(OC)c(C(NCC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C12H14F3NO4/c1-19-7-3-4-9(20-2)8(5-7)10(11(17)18)16-6-12(13,14)15/h3-5,10,16H,6H2,1-2H3,(H,17,18)
InChIKeyQSSIEAVMUMBKEU-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid
CID 66189802
2-(3-hydroxy-4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 54892827
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892942
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60997634
2-(2,5-dimethoxyphenyl)-2-(4-methanehydrazonoylanilino)acetic acid
CID 151596409
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712048

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 60997863) is 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid is COc1ccc(OC)c(C(NCC(F)(F)F)C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is QSSIEAVMUMBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-19-7-3-4-9(20-2)8(5-7)10(11(17)18)16-6-12(13,14)15/h3-5,10,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 293.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 60997863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).