3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid

C10H18F3NO3 — CID 54961874

IUPAC3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
SMILESCC(C)C(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO3/c1-7(2)8(9(15)16)14-4-3-5-17-6-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyVEEHJCLPQUXOHM-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.65
Rot. Bonds8

About 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid

3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid (PubChem CID 54961874) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
PubChem CID54961874
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
SMILESCC(C)C(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO3/c1-7(2)8(9(15)16)14-4-3-5-17-6-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyVEEHJCLPQUXOHM-UHFFFAOYSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid (CID 54961874) is 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid is CC(C)C(NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The InChIKey is VEEHJCLPQUXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-7(2)8(9(15)16)14-4-3-5-17-6-10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid is sourced from PubChem (CID 54961874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).