2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane

C9H5F13O — CID 150195721

IUPAC2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane
SMILESCCC1(C(F)(C(F)(F)F)C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F13O/c1-2-3(4(10,6(11,12)13)7(14,15)16)5(23-3,8(17,18)19)9(20,21)22/h2H2,1H3
InChIKeyFOKFEUQJUPGGJU-UHFFFAOYSA-N
MW376.11 g/mol
LogP4.86
Rot. Bonds2

About 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane

2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane (PubChem CID 150195721) has the molecular formula C9H5F13O and a molecular weight of 376.11 g/mol. Its IUPAC name is 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane.

Molecular Properties

Compound Name2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane
PubChem CID150195721
Molecular FormulaC9H5F13O
Molecular Weight376.11 g/mol
Exact Mass376.01
IUPAC Name2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane
SMILESCCC1(C(F)(C(F)(F)F)C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F13O/c1-2-3(4(10,6(11,12)13)7(14,15)16)5(23-3,8(17,18)19)9(20,21)22/h2H2,1H3
InChIKeyFOKFEUQJUPGGJU-UHFFFAOYSA-N
XLogP4.86
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.11
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane?
The IUPAC name of 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane (CID 150195721) is 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane.
What is the SMILES notation for 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane?
The canonical SMILES for 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane is CCC1(C(F)(C(F)(F)F)C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane?
The InChIKey is FOKFEUQJUPGGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F13O/c1-2-3(4(10,6(11,12)13)7(14,15)16)5(23-3,8(17,18)19)9(20,21)22/h2H2,1H3.
What are the key properties of 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane?
2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane has a molecular weight of 376.11 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3-bis(trifluoromethyl)oxirane is sourced from PubChem (CID 150195721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).