2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide

C8H14F3NO3 — CID 57039387

IUPAC2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide
SMILESC(CC(CO)CO)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c9-8(10,11)7(15)12-3-1-2-6(4-13)5-14/h6,13-14H,1-5H2,(H,12,15)
InChIKeyUPQLKZHQIFUSES-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.30
Rot. Bonds6

About 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide

2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide (PubChem CID 57039387) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide
PubChem CID57039387
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide
SMILESC(CC(CO)CO)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c9-8(10,11)7(15)12-3-1-2-6(4-13)5-14/h6,13-14H,1-5H2,(H,12,15)
InChIKeyUPQLKZHQIFUSES-UHFFFAOYSA-N
XLogP0.30
TPSA69.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity192

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide (CID 57039387) is 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide is C(CC(CO)CO)CNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide?
The InChIKey is UPQLKZHQIFUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c9-8(10,11)7(15)12-3-1-2-6(4-13)5-14/h6,13-14H,1-5H2,(H,12,15).
What are the key properties of 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide?
2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide has a molecular weight of 229.20 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-hydroxy-4-(hydroxymethyl)pentyl]acetamide is sourced from PubChem (CID 57039387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).