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

C13H12F7NO — CID 617568

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide
SMILESCC(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7NO/c1-8(7-9-5-3-2-4-6-9)21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyWRXHKYHBKGCSAA-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.57
Rot. Bonds5

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

2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide (PubChem CID 617568) 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-(1-phenylpropan-2-yl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide
PubChem CID617568
Molecular FormulaC13H12F7NO
Molecular Weight331.23 g/mol
Exact Mass331.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide
SMILESCC(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7NO/c1-8(7-9-5-3-2-4-6-9)21-10(22)11(14,15)12(16,17)13(18,19)20/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyWRXHKYHBKGCSAA-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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-(1-phenylpropan-2-yl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide (CID 617568) is 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide is CC(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide?
The InChIKey is WRXHKYHBKGCSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO/c1-8(7-9-5-3-2-4-6-9)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-(1-phenylpropan-2-yl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(1-phenylpropan-2-yl)butanamide has a molecular weight of 331.23 g/mol, XLogP of 3.57, 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-(1-phenylpropan-2-yl)butanamide is sourced from PubChem (CID 617568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).