4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid

C9H17F3N2O2 — CID 63055306

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid
SMILESCCN(CCC(NC)C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-14(6-9(10,11)12)5-4-7(13-2)8(15)16/h7,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyPYLICJBAOWRDBV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.93
Rot. Bonds7

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid

4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid (PubChem CID 63055306) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid
PubChem CID63055306
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid
SMILESCCN(CCC(NC)C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-3-14(6-9(10,11)12)5-4-7(13-2)8(15)16/h7,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyPYLICJBAOWRDBV-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63055482
methyl 2-(ethylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]butanoate
CID 63053198
2-(ethylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]butan-1-ol
CID 64828287
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-(methylamino)butanoic acid
CID 55143158
(2R)-2-(methylamino)pentanoic acid
CID 15677248
1-amino-4-[ethyl(2,2,2-trifluoroethyl)amino]butan-2-ol
CID 64821124
4-[cyclopropyl(ethyl)amino]-2-(methylamino)butanoic acid
CID 63027479
4-[ethyl(2-methylpropyl)amino]-2-(methylamino)butanamide
CID 63028616
2-ethyl-5-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)pentanoic acid
CID 106805906
ethane;2-(methylamino)butanoic acid
CID 91558033
4-(N-ethyl-4-fluoroanilino)-2-(methylamino)butanoic acid
CID 55145679
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid (CID 63055306) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid is CCN(CCC(NC)C(=O)O)CC(F)(F)F.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid?
The InChIKey is PYLICJBAOWRDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-3-14(6-9(10,11)12)5-4-7(13-2)8(15)16/h7,13H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid?
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid has a molecular weight of 242.24 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoic acid is sourced from PubChem (CID 63055306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).