18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane

C27H49F7O2 — CID 126585868

IUPAC18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H49F7O2/c1-3-5-22-36-24(4-2)23-35-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25(28,26(29,30)31)27(32,33)34/h24H,3-23H2,1-2H3
InChIKeyYQTDSXZUSQNYKD-UHFFFAOYSA-N
MW538.67 g/mol
LogP10.28
Rot. Bonds24

About 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane

18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane (PubChem CID 126585868) has the molecular formula C27H49F7O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane.

Molecular Properties

Compound Name18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
PubChem CID126585868
Molecular FormulaC27H49F7O2
Molecular Weight538.67 g/mol
Exact Mass538.36
IUPAC Name18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H49F7O2/c1-3-5-22-36-24(4-2)23-35-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25(28,26(29,30)31)27(32,33)34/h24H,3-23H2,1-2H3
InChIKeyYQTDSXZUSQNYKD-UHFFFAOYSA-N
XLogP10.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 510.28
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 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
The IUPAC name of 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane (CID 126585868) is 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane.
What is the SMILES notation for 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
The canonical SMILES for 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane is CCCCOC(CC)COCCCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
The InChIKey is YQTDSXZUSQNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F7O2/c1-3-5-22-36-24(4-2)23-35-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25(28,26(29,30)31)27(32,33)34/h24H,3-23H2,1-2H3.
What are the key properties of 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane has a molecular weight of 538.67 g/mol, XLogP of 10.28, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane is sourced from PubChem (CID 126585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).