3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid

C11H20F3NO2 — CID 80996742

IUPAC3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
SMILESCC(C)CC(C)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-7(2)5-8(3)15(4)6-9(10(16)17)11(12,13)14/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyMWFNYRZAEUGDNG-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.62
Rot. Bonds6

About 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid (PubChem CID 80996742) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
PubChem CID80996742
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
SMILESCC(C)CC(C)N(C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-7(2)5-8(3)15(4)6-9(10(16)17)11(12,13)14/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyMWFNYRZAEUGDNG-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
CID 80996963
2-acetamido-3-[methyl(4-methylpentan-2-yl)amino]propanoic acid
CID 64582521
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 102994780
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80997531
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-(sulfanylmethyl)propanoic acid
CID 15311141
2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996014
2,2-dimethyl-4-[methyl(4-methylpentan-2-yl)amino]butanoic acid
CID 65248118
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid (CID 80996742) is 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid is CC(C)CC(C)N(C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid?
The InChIKey is MWFNYRZAEUGDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-7(2)5-8(3)15(4)6-9(10(16)17)11(12,13)14/h7-9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.62, 6 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(4-methylpentan-2-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 80996742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).