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

C10H18F3NO3 — CID 54962378

IUPAC2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
SMILESCCC(C)N(CCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-3-8(2)14(6-9(15)16)4-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyMGCITPSOOQCJHV-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds8

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

2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid (PubChem CID 54962378) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
PubChem CID54962378
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
SMILESCCC(C)N(CCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-3-8(2)14(6-9(15)16)4-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyMGCITPSOOQCJHV-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid (CID 54962378) is 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid is CCC(C)N(CCOCC(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The InChIKey is MGCITPSOOQCJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-3-8(2)14(6-9(15)16)4-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid has a molecular weight of 257.25 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid is sourced from PubChem (CID 54962378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).