2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide

C18H20F14N2O2 — CID 4258742

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide
SMILESCC1(C)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H20F14N2O2/c1-11(2)4-8(34-10(36)14(21,22)16(25,26)18(30,31)32)5-12(3,6-11)7-33-9(35)13(19,20)15(23,24)17(27,28)29/h8H,4-7H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyBSWAZZZBWQKTQY-UHFFFAOYSA-N
MW562.34 g/mol
LogP5.47
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide (PubChem CID 4258742) has the molecular formula C18H20F14N2O2 and a molecular weight of 562.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide
PubChem CID4258742
Molecular FormulaC18H20F14N2O2
Molecular Weight562.34 g/mol
Exact Mass562.13
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide
SMILESCC1(C)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H20F14N2O2/c1-11(2)4-8(34-10(36)14(21,22)16(25,26)18(30,31)32)5-12(3,6-11)7-33-9(35)13(19,20)15(23,24)17(27,28)29/h8H,4-7H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyBSWAZZZBWQKTQY-UHFFFAOYSA-N
XLogP5.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.34
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide (CID 4258742) is 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide is CC1(C)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide?
The InChIKey is BSWAZZZBWQKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F14N2O2/c1-11(2)4-8(34-10(36)14(21,22)16(25,26)18(30,31)32)5-12(3,6-11)7-33-9(35)13(19,20)15(23,24)17(27,28)29/h8H,4-7H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide has a molecular weight of 562.34 g/mol, XLogP of 5.47, 7 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-[[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1,3,3-trimethylcyclohexyl]methyl]butanamide is sourced from PubChem (CID 4258742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).