4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine

C32H57F10NO5 — CID 139492418

IUPAC4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine
SMILESCCOC(C)(C)CC(F)(F)C(C)(C)OC(F)(F)C(C)(C)C(C)(C)OC(F)(F)C(F)(F)C(C)(C)OC(F)(F)CC(C)(C)OCCC(C)(C)N
InChIInChI=1S/C32H57F10NO5/c1-16-44-22(4,5)19-28(33,34)26(12,13)48-31(39,40)24(8,9)25(10,11)47-32(41,42)30(37,38)27(14,15)46-29(35,36)20-23(6,7)45-18-17-21(2,3)43/h16-20,43H2,1-15H3
InChIKeyPLYGPPCBWFQHGZ-UHFFFAOYSA-N
MW725.79 g/mol
LogP9.97
Rot. Bonds21

About 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine

4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine (PubChem CID 139492418) has the molecular formula C32H57F10NO5 and a molecular weight of 725.79 g/mol. Its IUPAC name is 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine
PubChem CID139492418
Molecular FormulaC32H57F10NO5
Molecular Weight725.79 g/mol
Exact Mass725.41
IUPAC Name4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine
SMILESCCOC(C)(C)CC(F)(F)C(C)(C)OC(F)(F)C(C)(C)C(C)(C)OC(F)(F)C(F)(F)C(C)(C)OC(F)(F)CC(C)(C)OCCC(C)(C)N
InChIInChI=1S/C32H57F10NO5/c1-16-44-22(4,5)19-28(33,34)26(12,13)48-31(39,40)24(8,9)25(10,11)47-32(41,42)30(37,38)27(14,15)46-29(35,36)20-23(6,7)45-18-17-21(2,3)43/h16-20,43H2,1-15H3
InChIKeyPLYGPPCBWFQHGZ-UHFFFAOYSA-N
XLogP9.97
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine?
The IUPAC name of 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine (CID 139492418) is 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine.
What is the SMILES notation for 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine?
The canonical SMILES for 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine is CCOC(C)(C)CC(F)(F)C(C)(C)OC(F)(F)C(C)(C)C(C)(C)OC(F)(F)C(F)(F)C(C)(C)OC(F)(F)CC(C)(C)OCCC(C)(C)N.
What is the InChIKey of 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine?
The InChIKey is PLYGPPCBWFQHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57F10NO5/c1-16-44-22(4,5)19-28(33,34)26(12,13)48-31(39,40)24(8,9)25(10,11)47-32(41,42)30(37,38)27(14,15)46-29(35,36)20-23(6,7)45-18-17-21(2,3)43/h16-20,43H2,1-15H3.
What are the key properties of 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine?
4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine has a molecular weight of 725.79 g/mol, XLogP of 9.97, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(5-ethoxy-3,3-difluoro-2,5-dimethylhexan-2-yl)oxy-4,4-difluoro-2,3,3-trimethylbutan-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylbutan-2-yl]oxy-4,4-difluoro-2-methylbutan-2-yl]oxy-2-methylbutan-2-amine is sourced from PubChem (CID 139492418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).