3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid

C11H20F3NO3 — CID 106004152

IUPAC3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid
SMILESCC(C)OCCCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO3/c1-8(2)18-6-4-3-5-15-7-9(10(16)17)11(12,13)14/h8-9,15H,3-7H2,1-2H3,(H,16,17)
InChIKeySGPRHDMMMWMMHF-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.04
Rot. Bonds9

About 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid (PubChem CID 106004152) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid
PubChem CID106004152
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid
SMILESCC(C)OCCCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO3/c1-8(2)18-6-4-3-5-15-7-9(10(16)17)11(12,13)14/h8-9,15H,3-7H2,1-2H3,(H,16,17)
InChIKeySGPRHDMMMWMMHF-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.04
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 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid (CID 106004152) is 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid is CC(C)OCCCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid?
The InChIKey is SGPRHDMMMWMMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-8(2)18-6-4-3-5-15-7-9(10(16)17)11(12,13)14/h8-9,15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-propan-2-yloxybutylamino)methyl]propanoic acid is sourced from PubChem (CID 106004152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).