16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane

C25H45F7O2 — CID 126586668

IUPAC16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H45F7O2/c1-3-5-20-34-22(4-2)21-33-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(26,24(27,28)29)25(30,31)32/h22H,3-21H2,1-2H3
InChIKeyKISBNNHOIDJZMZ-UHFFFAOYSA-N
MW510.62 g/mol
LogP9.50
Rot. Bonds22

About 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane

16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane (PubChem CID 126586668) has the molecular formula C25H45F7O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane.

Molecular Properties

Compound Name16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane
PubChem CID126586668
Molecular FormulaC25H45F7O2
Molecular Weight510.62 g/mol
Exact Mass510.33
IUPAC Name16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H45F7O2/c1-3-5-20-34-22(4-2)21-33-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(26,24(27,28)29)25(30,31)32/h22H,3-21H2,1-2H3
InChIKeyKISBNNHOIDJZMZ-UHFFFAOYSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane?
The IUPAC name of 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane (CID 126586668) is 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane.
What is the SMILES notation for 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane?
The canonical SMILES for 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane is CCCCOC(CC)COCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane?
The InChIKey is KISBNNHOIDJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45F7O2/c1-3-5-20-34-22(4-2)21-33-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(26,24(27,28)29)25(30,31)32/h22H,3-21H2,1-2H3.
What are the key properties of 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane?
16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane has a molecular weight of 510.62 g/mol, XLogP of 9.50, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane is sourced from PubChem (CID 126586668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).