3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid

C10H18F3NO3 — CID 106162267

IUPAC3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid
SMILESCC(CO)CCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(6-15)3-2-4-14-5-8(9(16)17)10(11,12)13/h7-8,14-15H,2-6H2,1H3,(H,16,17)
InChIKeyNMKJHIXZDCUVCW-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.25
Rot. Bonds8

About 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid (PubChem CID 106162267) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid
PubChem CID106162267
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid
SMILESCC(CO)CCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(6-15)3-2-4-14-5-8(9(16)17)10(11,12)13/h7-8,14-15H,2-6H2,1H3,(H,16,17)
InChIKeyNMKJHIXZDCUVCW-UHFFFAOYSA-N
XLogP1.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.25
H-Bond Donors ≤ 53
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-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid (CID 106162267) is 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid is CC(CO)CCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid?
The InChIKey is NMKJHIXZDCUVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-7(6-15)3-2-4-14-5-8(9(16)17)10(11,12)13/h7-8,14-15H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(5-hydroxy-4-methylpentyl)amino]methyl]propanoic acid is sourced from PubChem (CID 106162267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).