2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid

C10H18F3NO3 — CID 55007408

IUPAC2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCC(CN(C)CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO3/c1-8(9(15)16)6-14(2)4-3-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYJPDLRGINPRWBK-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.61
Rot. Bonds8

About 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid

2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (PubChem CID 55007408) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
PubChem CID55007408
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCC(CN(C)CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO3/c1-8(9(15)16)6-14(2)4-3-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYJPDLRGINPRWBK-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (CID 55007408) is 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is CC(CN(C)CCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The InChIKey is YJPDLRGINPRWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-8(9(15)16)6-14(2)4-3-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 55007408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).