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

C15H8F22O — CID 154621572

IUPAC2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane
SMILESFC(F)(F)CC(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/C15H8F22O/c16-8(17,18)3-6(11(23,24)25,12(26,27)28)1-4-5(38-4)2-7(13(29,30)31,14(32,33)34)9(19,20)10(21,22)15(35,36)37/h4-5H,1-3H2
InChIKeyVENRSHMWQADXMJ-UHFFFAOYSA-N
MW622.18 g/mol
LogP8.54
Rot. Bonds7

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

2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane (PubChem CID 154621572) has the molecular formula C15H8F22O and a molecular weight of 622.18 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane.

Molecular Properties

Compound Name2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane
PubChem CID154621572
Molecular FormulaC15H8F22O
Molecular Weight622.18 g/mol
Exact Mass622.02
IUPAC Name2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane
SMILESFC(F)(F)CC(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/C15H8F22O/c16-8(17,18)3-6(11(23,24)25,12(26,27)28)1-4-5(38-4)2-7(13(29,30)31,14(32,33)34)9(19,20)10(21,22)15(35,36)37/h4-5H,1-3H2
InChIKeyVENRSHMWQADXMJ-UHFFFAOYSA-N
XLogP8.54
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.18
LogP ≤ 58.54
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-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane?
The IUPAC name of 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane (CID 154621572) is 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane.
What is the SMILES notation for 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane?
The canonical SMILES for 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane is FC(F)(F)CC(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-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane?
The InChIKey is VENRSHMWQADXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F22O/c16-8(17,18)3-6(11(23,24)25,12(26,27)28)1-4-5(38-4)2-7(13(29,30)31,14(32,33)34)9(19,20)10(21,22)15(35,36)37/h4-5H,1-3H2.
What are the key properties of 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane?
2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane has a molecular weight of 622.18 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]-3-[4,4,4-trifluoro-2,2-bis(trifluoromethyl)butyl]oxirane is sourced from PubChem (CID 154621572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).