16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane

C24H47F3O2 — CID 126586664

IUPAC16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C24H47F3O2/c1-3-5-21-29-23(4-2)22-28-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(25,26)27/h23H,3-22H2,1-2H3
InChIKeyQRPJUBPRTZKWPS-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.62
Rot. Bonds22

About 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane

16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane (PubChem CID 126586664) has the molecular formula C24H47F3O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane.

Molecular Properties

Compound Name16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane
PubChem CID126586664
Molecular FormulaC24H47F3O2
Molecular Weight424.63 g/mol
Exact Mass424.35
IUPAC Name16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C24H47F3O2/c1-3-5-21-29-23(4-2)22-28-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(25,26)27/h23H,3-22H2,1-2H3
InChIKeyQRPJUBPRTZKWPS-UHFFFAOYSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.62
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-trifluorohexadecane?
The IUPAC name of 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane (CID 126586664) is 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane.
What is the SMILES notation for 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane?
The canonical SMILES for 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane is CCCCOC(CC)COCCCCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane?
The InChIKey is QRPJUBPRTZKWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47F3O2/c1-3-5-21-29-23(4-2)22-28-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(25,26)27/h23H,3-22H2,1-2H3.
What are the key properties of 16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane?
16-(2-butoxybutoxy)-1,1,1-trifluorohexadecane has a molecular weight of 424.63 g/mol, XLogP of 8.62, 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-trifluorohexadecane is sourced from PubChem (CID 126586664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).