4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid

C12H22F3NO3 — CID 61491146

IUPAC4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
SMILESCC(C)N(CCCOCC(F)(F)F)CCCC(=O)O
InChIInChI=1S/C12H22F3NO3/c1-10(2)16(6-3-5-11(17)18)7-4-8-19-9-12(13,14)15/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyQMSJZGSOZDRVPL-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.53
Rot. Bonds10

About 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid

4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid (PubChem CID 61491146) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
PubChem CID61491146
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Name4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
SMILESCC(C)N(CCCOCC(F)(F)F)CCCC(=O)O
InChIInChI=1S/C12H22F3NO3/c1-10(2)16(6-3-5-11(17)18)7-4-8-19-9-12(13,14)15/h10H,3-9H2,1-2H3,(H,17,18)
InChIKeyQMSJZGSOZDRVPL-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid (CID 61491146) is 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid is CC(C)N(CCCOCC(F)(F)F)CCCC(=O)O.
What is the InChIKey of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
The InChIKey is QMSJZGSOZDRVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-10(2)16(6-3-5-11(17)18)7-4-8-19-9-12(13,14)15/h10H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid has a molecular weight of 285.31 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid is sourced from PubChem (CID 61491146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).