2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide

C16H10F14N2O2 — CID 4526280

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide
SMILESO=C(NCc1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F14N2O2/c17-11(18,13(21,22)15(25,26)27)9(33)31-5-7-1-2-8(4-3-7)6-32-10(34)12(19,20)14(23,24)16(28,29)30/h1-4H,5-6H2,(H,31,33)(H,32,34)
InChIKeyJPWSUODUKNKFBM-UHFFFAOYSA-N
MW528.24 g/mol
LogP4.58
Rot. Bonds8

About 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide (PubChem CID 4526280) has the molecular formula C16H10F14N2O2 and a molecular weight of 528.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide
PubChem CID4526280
Molecular FormulaC16H10F14N2O2
Molecular Weight528.24 g/mol
Exact Mass528.05
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide
SMILESO=C(NCc1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F14N2O2/c17-11(18,13(21,22)15(25,26)27)9(33)31-5-7-1-2-8(4-3-7)6-32-10(34)12(19,20)14(23,24)16(28,29)30/h1-4H,5-6H2,(H,31,33)(H,32,34)
InChIKeyJPWSUODUKNKFBM-UHFFFAOYSA-N
XLogP4.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.24
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide (CID 4526280) is 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide is O=C(NCc1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide?
The InChIKey is JPWSUODUKNKFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F14N2O2/c17-11(18,13(21,22)15(25,26)27)9(33)31-5-7-1-2-8(4-3-7)6-32-10(34)12(19,20)14(23,24)16(28,29)30/h1-4H,5-6H2,(H,31,33)(H,32,34).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide has a molecular weight of 528.24 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide is sourced from PubChem (CID 4526280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).