3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid

C10H18F3NO3 — CID 107853656

IUPAC3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCCCCCO)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c11-10(12,13)8(9(16)17)7-14-5-3-1-2-4-6-15/h8,14-15H,1-7H2,(H,16,17)
InChIKeyVDIKTHBTVGICLJ-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.39
Rot. Bonds9

About 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid (PubChem CID 107853656) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid
PubChem CID107853656
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCCCCCCO)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c11-10(12,13)8(9(16)17)7-14-5-3-1-2-4-6-15/h8,14-15H,1-7H2,(H,16,17)
InChIKeyVDIKTHBTVGICLJ-UHFFFAOYSA-N
XLogP1.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.39
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-[(6-hydroxyhexylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid (CID 107853656) is 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid is O=C(O)C(CNCCCCCCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid?
The InChIKey is VDIKTHBTVGICLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c11-10(12,13)8(9(16)17)7-14-5-3-1-2-4-6-15/h8,14-15H,1-7H2,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(6-hydroxyhexylamino)methyl]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.39, 9 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-[(6-hydroxyhexylamino)methyl]propanoic acid is sourced from PubChem (CID 107853656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).