2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide

C9H8F7N3O — CID 4769911

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide
SMILESCn1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H8F7N3O/c1-19-3-2-5(18-19)4-17-6(20)7(10,11)8(12,13)9(14,15)16/h2-3H,4H2,1H3,(H,17,20)
InChIKeyKRBBDVIQGCTITC-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.87
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide (PubChem CID 4769911) has the molecular formula C9H8F7N3O and a molecular weight of 307.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide
PubChem CID4769911
Molecular FormulaC9H8F7N3O
Molecular Weight307.17 g/mol
Exact Mass307.06
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide
SMILESCn1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H8F7N3O/c1-19-3-2-5(18-19)4-17-6(20)7(10,11)8(12,13)9(14,15)16/h2-3H,4H2,1H3,(H,17,20)
InChIKeyKRBBDVIQGCTITC-UHFFFAOYSA-N
XLogP1.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(1-methylpyrazol-3-yl)methyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide (CID 4769911) is 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide is Cn1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
The InChIKey is KRBBDVIQGCTITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F7N3O/c1-19-3-2-5(18-19)4-17-6(20)7(10,11)8(12,13)9(14,15)16/h2-3H,4H2,1H3,(H,17,20).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[(1-methylpyrazol-3-yl)methyl]butanamide has a molecular weight of 307.17 g/mol, XLogP of 1.87, 4 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-[(1-methylpyrazol-3-yl)methyl]butanamide is sourced from PubChem (CID 4769911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).