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

C21H12F14N2O2 — CID 3477783

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F14N2O2/c22-16(23,18(26,27)20(30,31)32)14(38)36-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)37-15(39)17(24,25)19(28,29)21(33,34)35/h1-8H,9H2,(H,36,38)(H,37,39)
InChIKeyFMMYORNQKAYREA-UHFFFAOYSA-N
MW590.31 g/mol
LogP6.82
Rot. Bonds8

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

2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide (PubChem CID 3477783) has the molecular formula C21H12F14N2O2 and a molecular weight of 590.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide
PubChem CID3477783
Molecular FormulaC21H12F14N2O2
Molecular Weight590.31 g/mol
Exact Mass590.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F14N2O2/c22-16(23,18(26,27)20(30,31)32)14(38)36-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)37-15(39)17(24,25)19(28,29)21(33,34)35/h1-8H,9H2,(H,36,38)(H,37,39)
InChIKeyFMMYORNQKAYREA-UHFFFAOYSA-N
XLogP6.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 56.82
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-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide (CID 3477783) is 2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide is O=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)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-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide?
The InChIKey is FMMYORNQKAYREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F14N2O2/c22-16(23,18(26,27)20(30,31)32)14(38)36-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)37-15(39)17(24,25)19(28,29)21(33,34)35/h1-8H,9H2,(H,36,38)(H,37,39).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[4-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide has a molecular weight of 590.31 g/mol, XLogP of 6.82, 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-[[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 3477783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).