3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid

C9H16F3NO3 — CID 104648495

IUPAC3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid
SMILESCOCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(7(14)15,9(10,11)12)13-5-3-4-6-16-2/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyZKNFCYLOKLVQEM-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.41
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid (PubChem CID 104648495) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid
PubChem CID104648495
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid
SMILESCOCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(7(14)15,9(10,11)12)13-5-3-4-6-16-2/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyZKNFCYLOKLVQEM-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.41
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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Related Compounds

3,3,3-trifluoro-2-(2-methoxyethylamino)-2-methylpropanoic acid
CID 79792013
2-(butylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791166
3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylamino)propanoic acid
CID 115514712
3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid
CID 80695608
3,3,3-trifluoro-2-(3-methoxypropylsulfonylamino)-2-methylpropanoic acid
CID 79793191
2-ethyl-2-(4-methoxybutylamino)butanoic acid
CID 115595143
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801
2-(2-ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788947
2-[3-(2-methoxyethoxy)propylamino]-2-methylpropanoic acid
CID 103410896
N-tert-butyl-4-(4-methoxybutoxy)butan-1-amine
CID 138672241
N-tert-butyl-4-[3-(2-methoxyethoxy)propoxy]butan-1-amine
CID 103406524
4-(4-methoxybutylamino)benzoic acid
CID 62232205

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid (CID 104648495) is 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid is COCCCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid?
The InChIKey is ZKNFCYLOKLVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(7(14)15,9(10,11)12)13-5-3-4-6-16-2/h13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.41, 7 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-methoxybutylamino)-2-methylpropanoic acid is sourced from PubChem (CID 104648495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).