3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid

C12H15F3N2O2 — CID 117116272

IUPAC3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(C)c1ccc(C(F)(F)F)c(C(CN)C(=O)O)c1
InChIInChI=1S/C12H15F3N2O2/c1-17(2)7-3-4-10(12(13,14)15)8(5-7)9(6-16)11(18)19/h3-5,9H,6,16H2,1-2H3,(H,18,19)
InChIKeyZIZWEQHSXGMSMQ-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.90
Rot. Bonds4

About 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid

3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117116272) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117116272
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(C)c1ccc(C(F)(F)F)c(C(CN)C(=O)O)c1
InChIInChI=1S/C12H15F3N2O2/c1-17(2)7-3-4-10(12(13,14)15)8(5-7)9(6-16)11(18)19/h3-5,9H,6,16H2,1-2H3,(H,18,19)
InChIKeyZIZWEQHSXGMSMQ-UHFFFAOYSA-N
XLogP1.90
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116266
3-amino-2-[2-(dimethylamino)-5-fluorophenyl]propanoic acid
CID 117325479
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
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
4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108472
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111374
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
(2S)-2-amino-2-[4-(dimethylamino)-2-methylphenyl]acetic acid
CID 124634757
3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
CID 117496566
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid (CID 117116272) is 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid is CN(C)c1ccc(C(F)(F)F)c(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ZIZWEQHSXGMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-17(2)7-3-4-10(12(13,14)15)8(5-7)9(6-16)11(18)19/h3-5,9H,6,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid?
3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 276.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117116272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).