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

C10H17F3N2O2 — CID 80996529

IUPAC3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid
SMILESCN(CC(C(=O)O)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C10H17F3N2O2/c1-15(7-2-4-14-5-3-7)6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17)
InChIKeyMJEZBPAURBYWIF-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.93
Rot. Bonds4

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

3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid (PubChem CID 80996529) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid
PubChem CID80996529
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid
SMILESCN(CC(C(=O)O)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C10H17F3N2O2/c1-15(7-2-4-14-5-3-7)6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17)
InChIKeyMJEZBPAURBYWIF-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996014
N,2-dimethyl-3-[methyl(piperidin-4-yl)amino]propanamide
CID 106915781
N-methyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine
CID 64567145
N-methyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43607421
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80997531
(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid
CID 121482131
2-[azepan-4-yl(methyl)amino]acetic acid
CID 107173147
3-[cyclopropyl(methyl)amino]-2-methylpropanoic acid
CID 43538764
N-methyl-N-(4,4,4-trifluorobutyl)piperidin-4-amine
CID 115514843
2-[methyl(piperidin-4-yl)amino]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
CID 119912437
2-methyl-3-[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]propanoic acid
CID 55007180
3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107173279

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid (CID 80996529) is 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid is CN(CC(C(=O)O)C(F)(F)F)C1CCNCC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid?
The InChIKey is MJEZBPAURBYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-15(7-2-4-14-5-3-7)6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid has a molecular weight of 254.25 g/mol, XLogP of 0.93, 4 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-[[methyl(piperidin-4-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 80996529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).