3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid

C11H12F3NO2 — CID 84706093

IUPAC3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cccc(C(F)(F)F)c1C(CN)C(=O)O
InChIInChI=1S/C11H12F3NO2/c1-6-3-2-4-8(11(12,13)14)9(6)7(5-15)10(16)17/h2-4,7H,5,15H2,1H3,(H,16,17)
InChIKeyPFYWHKSJYBZSCH-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.14
Rot. Bonds3

About 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid

3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 84706093) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
PubChem CID84706093
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cccc(C(F)(F)F)c1C(CN)C(=O)O
InChIInChI=1S/C11H12F3NO2/c1-6-3-2-4-8(11(12,13)14)9(6)7(5-15)10(16)17/h2-4,7H,5,15H2,1H3,(H,16,17)
InChIKeyPFYWHKSJYBZSCH-UHFFFAOYSA-N
XLogP2.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
CID 117496566
1-[2-methyl-6-(trifluoromethyl)phenyl]ethanamine
CID 84671370
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
CID 117332264
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403448

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid (CID 84706093) is 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid is Cc1cccc(C(F)(F)F)c1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is PFYWHKSJYBZSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6-3-2-4-8(11(12,13)14)9(6)7(5-15)10(16)17/h2-4,7H,5,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid?
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 84706093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).