2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide

C13H12F7NO — CID 576338

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide
SMILESO=C(NCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7NO/c14-11(15,12(16,17)13(18,19)20)10(22)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22)
InChIKeyWSLOVKUTYAQMOA-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.57
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide (PubChem CID 576338) has the molecular formula C13H12F7NO and a molecular weight of 331.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide
PubChem CID576338
Molecular FormulaC13H12F7NO
Molecular Weight331.23 g/mol
Exact Mass331.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide
SMILESO=C(NCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7NO/c14-11(15,12(16,17)13(18,19)20)10(22)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22)
InChIKeyWSLOVKUTYAQMOA-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-phenylpropyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide (CID 576338) is 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide is O=C(NCCCc1ccccc1)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-phenylpropyl)butanamide?
The InChIKey is WSLOVKUTYAQMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO/c14-11(15,12(16,17)13(18,19)20)10(22)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide has a molecular weight of 331.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 576338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).