2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide

C10H10F7N3O — CID 19332323

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide
SMILESO=C(NCCCn1cccn1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)18-3-1-5-20-6-2-4-19-20/h2,4,6H,1,3,5H2,(H,18,21)
InChIKeyDSUSULWBHMOQLL-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.22
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide (PubChem CID 19332323) has the molecular formula C10H10F7N3O and a molecular weight of 321.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide
PubChem CID19332323
Molecular FormulaC10H10F7N3O
Molecular Weight321.20 g/mol
Exact Mass321.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide
SMILESO=C(NCCCn1cccn1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)18-3-1-5-20-6-2-4-19-20/h2,4,6H,1,3,5H2,(H,18,21)
InChIKeyDSUSULWBHMOQLL-UHFFFAOYSA-N
XLogP2.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide (CID 19332323) is 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide is O=C(NCCCn1cccn1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide?
The InChIKey is DSUSULWBHMOQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)18-3-1-5-20-6-2-4-19-20/h2,4,6H,1,3,5H2,(H,18,21).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide has a molecular weight of 321.20 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(3-pyrazol-1-ylpropyl)butanamide is sourced from PubChem (CID 19332323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).