2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid

C11H20F3NO3 — CID 54961980

IUPAC2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
SMILESCCC(C)N(CCCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C11H20F3NO3/c1-3-9(2)15(7-10(16)17)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyMVZJUKWICPRELP-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.14
Rot. Bonds9

About 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid

2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid (PubChem CID 54961980) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
PubChem CID54961980
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
SMILESCCC(C)N(CCCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C11H20F3NO3/c1-3-9(2)15(7-10(16)17)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyMVZJUKWICPRELP-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.14
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

Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
3-Carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
CID 130266802
(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
2-[Dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azaniumyl]acetate
CID 141668265
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
2-[Methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)butane
CID 172334528
Ethane;2-[methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)pentane
CID 172335048
Carboxymethyl-(1,1-difluoropropyl)-dipropylazanium
CID 172792873
2-[Methyl(oxolan-3-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 175223198
2-[Methyl(oxan-4-yl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 175223203

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid (CID 54961980) is 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid is CCC(C)N(CCCOCC(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
The InChIKey is MVZJUKWICPRELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-3-9(2)15(7-10(16)17)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid?
2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid has a molecular weight of 271.28 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid is sourced from PubChem (CID 54961980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).