2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide

C9H12F5NO3 — CID 114170053

IUPAC2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
SMILESO=C(NC1(CO)CCOCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c10-8(11,9(12,13)14)6(17)15-7(5-16)1-3-18-4-2-7/h16H,1-5H2,(H,15,17)
InChIKeyAATLFLGDCUJROB-UHFFFAOYSA-N
MW277.19 g/mol
LogP0.84
Rot. Bonds3

About 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide

2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide (PubChem CID 114170053) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
PubChem CID114170053
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Name2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
SMILESO=C(NC1(CO)CCOCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c10-8(11,9(12,13)14)6(17)15-7(5-16)1-3-18-4-2-7/h16H,1-5H2,(H,15,17)
InChIKeyAATLFLGDCUJROB-UHFFFAOYSA-N
XLogP0.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide (CID 114170053) is 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide is O=C(NC1(CO)CCOCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide?
The InChIKey is AATLFLGDCUJROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO3/c10-8(11,9(12,13)14)6(17)15-7(5-16)1-3-18-4-2-7/h16H,1-5H2,(H,15,17).
What are the key properties of 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide?
2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide has a molecular weight of 277.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-[4-(hydroxymethyl)oxan-4-yl]propanamide is sourced from PubChem (CID 114170053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).