2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid

C11H12F3NO4 — CID 117447457

IUPAC2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1ccc(C(F)(F)F)c(C(N)C(=O)O)c1OC
InChIInChI=1S/C11H12F3NO4/c1-18-6-4-3-5(11(12,13)14)7(9(6)19-2)8(15)10(16)17/h3-4,8H,15H2,1-2H3,(H,16,17)
InChIKeyNASSNOGRCHLJMN-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.81
Rot. Bonds4

About 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid

2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid (PubChem CID 117447457) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
PubChem CID117447457
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1ccc(C(F)(F)F)c(C(N)C(=O)O)c1OC
InChIInChI=1S/C11H12F3NO4/c1-18-6-4-3-5(11(12,13)14)7(9(6)19-2)8(15)10(16)17/h3-4,8H,15H2,1-2H3,(H,16,17)
InChIKeyNASSNOGRCHLJMN-UHFFFAOYSA-N
XLogP1.81
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117474610
1-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]ethanamine
CID 84706950
2-amino-2-[2-(1,1-difluoroethyl)-6-methoxyphenyl]acetic acid
CID 84704990
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
CID 22309144
2-amino-2-(6-chloro-2,3,4-trimethoxyphenyl)acetic acid
CID 117441313
2-(6-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117328473
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
2-amino-2-(2-chloro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84794912

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid (CID 117447457) is 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid is COc1ccc(C(F)(F)F)c(C(N)C(=O)O)c1OC.
What is the InChIKey of 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is NASSNOGRCHLJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-18-6-4-3-5(11(12,13)14)7(9(6)19-2)8(15)10(16)17/h3-4,8H,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid?
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 279.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 117447457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).