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

C10H18F3NO3 — CID 79790327

IUPAC2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
SMILESCCC(C)(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO3/c1-3-9(2,8(15)16)14-5-4-6-17-7-10(11,12)13/h14H,3-7H2,1-2H3,(H,15,16)
InChIKeyJLDHCMBJWUKWAT-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.80
Rot. Bonds8

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

2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid (PubChem CID 79790327) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
PubChem CID79790327
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
SMILESCCC(C)(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO3/c1-3-9(2,8(15)16)14-5-4-6-17-7-10(11,12)13/h14H,3-7H2,1-2H3,(H,15,16)
InChIKeyJLDHCMBJWUKWAT-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid (CID 79790327) is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid is CCC(C)(NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
The InChIKey is JLDHCMBJWUKWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-3-9(2,8(15)16)14-5-4-6-17-7-10(11,12)13/h14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid?
2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid is sourced from PubChem (CID 79790327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).