N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide

C21H35F8NO2 — CID 89309315

IUPACN-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide
SMILESCC(C)(C)CCCCNC(=O)CCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(C)C
InChIInChI=1S/C21H35F8NO2/c1-16(2,3)12-9-10-14-30-15(31)11-7-8-13-18(22,23)20(26,27)32-21(28,29)19(24,25)17(4,5)6/h7-14H2,1-6H3,(H,30,31)
InChIKeyXOBUCWAAQRDQMV-UHFFFAOYSA-N
MW485.50 g/mol
LogP7.40
Rot. Bonds13

About N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide

N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide (PubChem CID 89309315) has the molecular formula C21H35F8NO2 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide.

Molecular Properties

Compound NameN-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide
PubChem CID89309315
Molecular FormulaC21H35F8NO2
Molecular Weight485.50 g/mol
Exact Mass485.25
IUPAC NameN-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide
SMILESCC(C)(C)CCCCNC(=O)CCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(C)C
InChIInChI=1S/C21H35F8NO2/c1-16(2,3)12-9-10-14-30-15(31)11-7-8-13-18(22,23)20(26,27)32-21(28,29)19(24,25)17(4,5)6/h7-14H2,1-6H3,(H,30,31)
InChIKeyXOBUCWAAQRDQMV-UHFFFAOYSA-N
XLogP7.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide?
The IUPAC name of N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide (CID 89309315) is N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide.
What is the SMILES notation for N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide?
The canonical SMILES for N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide is CC(C)(C)CCCCNC(=O)CCCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(C)(C)C.
What is the InChIKey of N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide?
The InChIKey is XOBUCWAAQRDQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F8NO2/c1-16(2,3)12-9-10-14-30-15(31)11-7-8-13-18(22,23)20(26,27)32-21(28,29)19(24,25)17(4,5)6/h7-14H2,1-6H3,(H,30,31).
What are the key properties of N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide?
N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide has a molecular weight of 485.50 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylhexyl)-6,6,7,7-tetrafluoro-7-(1,1,2,2-tetrafluoro-3,3-dimethylbutoxy)heptanamide is sourced from PubChem (CID 89309315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).