2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide

C9H12F7N3O — CID 4589977

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H12F7N3O/c1-18-2-4-19(5-3-18)17-6(20)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,20)
InChIKeyKVYDJFHVOFNVPE-UHFFFAOYSA-N
MW311.20 g/mol
LogP1.10
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide (PubChem CID 4589977) has the molecular formula C9H12F7N3O and a molecular weight of 311.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide
PubChem CID4589977
Molecular FormulaC9H12F7N3O
Molecular Weight311.20 g/mol
Exact Mass311.09
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C9H12F7N3O/c1-18-2-4-19(5-3-18)17-6(20)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,20)
InChIKeyKVYDJFHVOFNVPE-UHFFFAOYSA-N
XLogP1.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide 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 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide (CID 4589977) is 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide is CN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is KVYDJFHVOFNVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7N3O/c1-18-2-4-19(5-3-18)17-6(20)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,20).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 311.20 g/mol, XLogP of 1.10, 3 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-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 4589977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).