2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

C16H6F26O — CID 142428711

IUPAC2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(CC1OC1CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H6F26O/c17-7(18,9(21,22)15(37,38)39)5(11(25,26)27,12(28,29)30)1-3-4(43-3)2-6(13(31,32)33,14(34,35)36)8(19,20)10(23,24)16(40,41)42/h3-4H,1-2H2
InChIKeyBTEGDDFXNQRWPL-UHFFFAOYSA-N
MW708.17 g/mol
LogP9.42
Rot. Bonds8

About 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane (PubChem CID 142428711) has the molecular formula C16H6F26O and a molecular weight of 708.17 g/mol. Its IUPAC name is 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane.

Molecular Properties

Compound Name2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
PubChem CID142428711
Molecular FormulaC16H6F26O
Molecular Weight708.17 g/mol
Exact Mass708.00
IUPAC Name2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(CC1OC1CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H6F26O/c17-7(18,9(21,22)15(37,38)39)5(11(25,26)27,12(28,29)30)1-3-4(43-3)2-6(13(31,32)33,14(34,35)36)8(19,20)10(23,24)16(40,41)42/h3-4H,1-2H2
InChIKeyBTEGDDFXNQRWPL-UHFFFAOYSA-N
XLogP9.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.17
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
The IUPAC name of 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane (CID 142428711) is 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane.
What is the SMILES notation for 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
The canonical SMILES for 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane is FC(F)(F)C(F)(F)C(F)(F)C(CC1OC1CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
The InChIKey is BTEGDDFXNQRWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F26O/c17-7(18,9(21,22)15(37,38)39)5(11(25,26)27,12(28,29)30)1-3-4(43-3)2-6(13(31,32)33,14(34,35)36)8(19,20)10(23,24)16(40,41)42/h3-4H,1-2H2.
What are the key properties of 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane has a molecular weight of 708.17 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane is sourced from PubChem (CID 142428711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).