2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C11H19F3N2O4 — CID 79266364

IUPAC2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCOCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-2-3-5-20-6-4-15-10(19)16(7-9(17)18)8-11(12,13)14/h2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyVUBXZWUJZGENDV-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.46
Rot. Bonds9

About 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266364) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266364
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCOCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-2-3-5-20-6-4-15-10(19)16(7-9(17)18)8-11(12,13)14/h2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyVUBXZWUJZGENDV-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
N-methyl-N-[2-(methylamino)ethyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 67765031
2-Oxo-2-[1-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetic acid
CID 141299462
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 7372639
[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372640
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 7372641
Methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
CID 44613837
Ethyl 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54948797
Ethyl 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949013
Ethyl 2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949244
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]acetic acid
CID 54962278

Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266364) is 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCCCOCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VUBXZWUJZGENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-2-3-5-20-6-4-15-10(19)16(7-9(17)18)8-11(12,13)14/h2-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 300.28 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).