3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide

C8H15F3N2O2 — CID 106113423

IUPAC3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide
SMILESCOC(CN)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-15-6(5-12)7(14)13-4-2-3-8(9,10)11/h6H,2-5,12H2,1H3,(H,13,14)
InChIKeyYICUMHSTSXXUQA-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.42
Rot. Bonds6

About 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide

3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide (PubChem CID 106113423) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide.

Molecular Properties

Compound Name3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide
PubChem CID106113423
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide
SMILESCOC(CN)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-15-6(5-12)7(14)13-4-2-3-8(9,10)11/h6H,2-5,12H2,1H3,(H,13,14)
InChIKeyYICUMHSTSXXUQA-UHFFFAOYSA-N
XLogP0.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.42
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-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide?
The IUPAC name of 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide (CID 106113423) is 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide.
What is the SMILES notation for 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide?
The canonical SMILES for 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide is COC(CN)C(=O)NCCCC(F)(F)F.
What is the InChIKey of 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide?
The InChIKey is YICUMHSTSXXUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-15-6(5-12)7(14)13-4-2-3-8(9,10)11/h6H,2-5,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide?
3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide has a molecular weight of 228.21 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-N-(4,4,4-trifluorobutyl)propanamide is sourced from PubChem (CID 106113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).