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

C13H12F7NO — CID 3302287

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide
SMILESCC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H12F7NO/c1-8(9-5-3-2-4-6-9)7-21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeySUAUDWRFVCXSIC-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.74
Rot. Bonds5

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

2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide (PubChem CID 3302287) 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-(2-phenylpropyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide
PubChem CID3302287
Molecular FormulaC13H12F7NO
Molecular Weight331.23 g/mol
Exact Mass331.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide
SMILESCC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H12F7NO/c1-8(9-5-3-2-4-6-9)7-21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeySUAUDWRFVCXSIC-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-phenylpropyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide (CID 3302287) is 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide is CC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide?
The InChIKey is SUAUDWRFVCXSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO/c1-8(9-5-3-2-4-6-9)7-21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(2-phenylpropyl)butanamide has a molecular weight of 331.23 g/mol, XLogP of 3.74, 5 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-(2-phenylpropyl)butanamide is sourced from PubChem (CID 3302287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).