3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid

C12H14F3NO3 — CID 79790952

IUPAC3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
SMILESCOc1ccccc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-11(10(17)18,12(13,14)15)16-7-8-5-3-4-6-9(8)19-2/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyUGNMTCIVHSUDBF-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.19
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid (PubChem CID 79790952) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
PubChem CID79790952
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
SMILESCOc1ccccc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-11(10(17)18,12(13,14)15)16-7-8-5-3-4-6-9(8)19-2/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyUGNMTCIVHSUDBF-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)acetyl]amino]-2-methylpropanamide
CID 99777935
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788704
3-(2-methoxyphenyl)-2-methyl-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60997285
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
2-(tert-butylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 78907392
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
N-[(2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62834293
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
2-hydroxy-N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylbutanamide
CID 122144681
2-[ethyl-[(2-methoxyphenyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62820544
3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid (CID 79790952) is 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid is COc1ccccc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid?
The InChIKey is UGNMTCIVHSUDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(10(17)18,12(13,14)15)16-7-8-5-3-4-6-9(8)19-2/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79790952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).