3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid

C9H16F3NO2 — CID 80996963

IUPAC3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
SMILESCC(C)CN(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)4-13(3)5-7(8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyPYGWAGUDUWAEMY-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.84
Rot. Bonds5

About 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid (PubChem CID 80996963) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
PubChem CID80996963
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
SMILESCC(C)CN(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)4-13(3)5-7(8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyPYGWAGUDUWAEMY-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
CID 80996742
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(2-methylpropyl)amino]methyl]propanimidamide
CID 103369251
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80997531
3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
CID 80996867
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 105415424
3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
CID 88830332
3,3,3-trifluoro-2-[[methyl(methylcarbamothioyl)amino]methyl]propanoic acid
CID 23326898
(2R)-4-[ethyl(methyl)amino]-2-(trifluoromethyl)butanoic acid
CID 145260133
3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid
CID 80996529
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 102994780

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid (CID 80996963) is 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid is CC(C)CN(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid?
The InChIKey is PYGWAGUDUWAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)4-13(3)5-7(8(14)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid is sourced from PubChem (CID 80996963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).