1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane

C18H27F11O2 — CID 118228737

IUPAC1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane
SMILESCCCCOCC(F)(C(F)(F)F)C(C)(CC)OC(F)(F)C(F)(C(F)(F)F)C(C)(F)CC
InChIInChI=1S/C18H27F11O2/c1-6-9-10-30-11-14(20,16(22,23)24)13(5,8-3)31-18(28,29)15(21,17(25,26)27)12(4,19)7-2/h6-11H2,1-5H3
InChIKeyOGKPKDLHDSESBD-UHFFFAOYSA-N
MW484.39 g/mol
LogP7.26
Rot. Bonds12

About 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane

1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane (PubChem CID 118228737) has the molecular formula C18H27F11O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane
PubChem CID118228737
Molecular FormulaC18H27F11O2
Molecular Weight484.39 g/mol
Exact Mass484.18
IUPAC Name1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane
SMILESCCCCOCC(F)(C(F)(F)F)C(C)(CC)OC(F)(F)C(F)(C(F)(F)F)C(C)(F)CC
InChIInChI=1S/C18H27F11O2/c1-6-9-10-30-11-14(20,16(22,23)24)13(5,8-3)31-18(28,29)15(21,17(25,26)27)12(4,19)7-2/h6-11H2,1-5H3
InChIKeyOGKPKDLHDSESBD-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 57.26
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 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane?
The IUPAC name of 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane (CID 118228737) is 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane?
The canonical SMILES for 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane is CCCCOCC(F)(C(F)(F)F)C(C)(CC)OC(F)(F)C(F)(C(F)(F)F)C(C)(F)CC.
What is the InChIKey of 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane?
The InChIKey is OGKPKDLHDSESBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F11O2/c1-6-9-10-30-11-14(20,16(22,23)24)13(5,8-3)31-18(28,29)15(21,17(25,26)27)12(4,19)7-2/h6-11H2,1-5H3.
What are the key properties of 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane?
1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane has a molecular weight of 484.39 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butoxymethyl)-1,1,1,2-tetrafluoro-3-methylpentan-3-yl]oxy-1,1,2,3-tetrafluoro-3-methyl-2-(trifluoromethyl)pentane is sourced from PubChem (CID 118228737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).