2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide

C12H10F7NO — CID 571344

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H10F7NO/c1-7(8-5-3-2-4-6-8)20-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyXVGDQPCIRYTQHC-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.70
Rot. Bonds4

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

2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide (PubChem CID 571344) has the molecular formula C12H10F7NO and a molecular weight of 317.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide
PubChem CID571344
Molecular FormulaC12H10F7NO
Molecular Weight317.20 g/mol
Exact Mass317.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H10F7NO/c1-7(8-5-3-2-4-6-8)20-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H,1H3,(H,20,21)
InChIKeyXVGDQPCIRYTQHC-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.70
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-phenylethyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide (CID 571344) is 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide is CC(NC(=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-(1-phenylethyl)butanamide?
The InChIKey is XVGDQPCIRYTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7NO/c1-7(8-5-3-2-4-6-8)20-9(21)10(13,14)11(15,16)12(17,18)19/h2-7H,1H3,(H,20,21).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(1-phenylethyl)butanamide has a molecular weight of 317.20 g/mol, XLogP of 3.70, 4 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-phenylethyl)butanamide is sourced from PubChem (CID 571344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).