2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid

C9H16F3NO3 — CID 62639785

IUPAC2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-7(8(14)15)13(2)4-3-5-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyIEBFKNUHSIGWDY-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.36
Rot. Bonds7

About 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid

2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (PubChem CID 62639785) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
PubChem CID62639785
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-7(8(14)15)13(2)4-3-5-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyIEBFKNUHSIGWDY-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 134423704
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
CID 134423882
1-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
CID 145202564
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
1S-carboxyethyl-N(Me)bAla(3-CF3)-OEt.1S-carboxyethyl-N(Me)bAla(3-CF3)-ol
CID 158514842
2-[Methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)butane
CID 172334528
Methyl 4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoate;hydrochloride
CID 174688025

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (CID 62639785) is 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is CC(C(=O)O)N(C)CCCOCC(F)(F)F.
What is the InChIKey of 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The InChIKey is IEBFKNUHSIGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-7(8(14)15)13(2)4-3-5-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 62639785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).