2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane

C15H13F17O2 — CID 89321889

IUPAC2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane
SMILESCCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)F)C(C(F)(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C15H13F17O2/c1-2-3-4-33-8(11(20,14(27,28)29)15(30,31)32)5-6(10(17,18)19)7(34-8)9(16,12(21,22)23)13(24,25)26/h6-7H,2-5H2,1H3
InChIKeyJTWWEUWFABGEJD-UHFFFAOYSA-N
MW548.23 g/mol
LogP7.13
Rot. Bonds6

About 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane

2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane (PubChem CID 89321889) has the molecular formula C15H13F17O2 and a molecular weight of 548.23 g/mol. Its IUPAC name is 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane.

Molecular Properties

Compound Name2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane
PubChem CID89321889
Molecular FormulaC15H13F17O2
Molecular Weight548.23 g/mol
Exact Mass548.06
IUPAC Name2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane
SMILESCCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)F)C(C(F)(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C15H13F17O2/c1-2-3-4-33-8(11(20,14(27,28)29)15(30,31)32)5-6(10(17,18)19)7(34-8)9(16,12(21,22)23)13(24,25)26/h6-7H,2-5H2,1H3
InChIKeyJTWWEUWFABGEJD-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 57.13
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 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane?
The IUPAC name of 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane (CID 89321889) is 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane.
What is the SMILES notation for 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane?
The canonical SMILES for 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane is CCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)F)C(C(F)(C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane?
The InChIKey is JTWWEUWFABGEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F17O2/c1-2-3-4-33-8(11(20,14(27,28)29)15(30,31)32)5-6(10(17,18)19)7(34-8)9(16,12(21,22)23)13(24,25)26/h6-7H,2-5H2,1H3.
What are the key properties of 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane?
2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane has a molecular weight of 548.23 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)oxolane is sourced from PubChem (CID 89321889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).