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

C11H20F3NO3 — CID 54961979

IUPAC3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCC(C)N(CCCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H20F3NO3/c1-9(2)15(6-4-10(16)17)5-3-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyOZVVUSSDPGPTPD-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.14
Rot. Bonds9

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

3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (PubChem CID 54961979) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
PubChem CID54961979
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
SMILESCC(C)N(CCCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H20F3NO3/c1-9(2)15(6-4-10(16)17)5-3-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyOZVVUSSDPGPTPD-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

2,2,2-Trifluoroethyl 3-(dibutylamino)propanoate
CID 59203953
2,2,2-Trifluoroethyl 3-(dipropylamino)propanoate
CID 59204021
2,2,3,3,3-Pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2,2,2-Trifluoroethyl 3-(diethylamino)propanoate
CID 59204042
2,2,3,3,3-Pentafluoropropyl 3-(dibutylamino)propanoate
CID 59204096
2,2,3,3,3-Pentafluoropropyl 3-(dipropylamino)propanoate
CID 59204122
3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
2,2,3-Trifluoropropyl 3-(dibutylamino)propanoate
CID 140525709
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
CID 169193993
3-[Cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961927

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid (CID 54961979) is 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is CC(C)N(CCCOCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
The InChIKey is OZVVUSSDPGPTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-9(2)15(6-4-10(16)17)5-3-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid?
3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 54961979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).