2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane

C12F24O — CID 139811184

IUPAC2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC1(F)C(F)(F)F
InChIInChI=1S/C12F24O/c13-1(10(28,29)30,3(16,17)7(24,25)11(31,32)33)2(14,15)4(18,19)5(20,21)6(22,23)8(26)9(27,37-8)12(34,35)36
InChIKeySGMNZPIOGBLYST-UHFFFAOYSA-N
MW616.08 g/mol
LogP7.56
Rot. Bonds7

About 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane

2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane (PubChem CID 139811184) has the molecular formula C12F24O and a molecular weight of 616.08 g/mol. Its IUPAC name is 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane
PubChem CID139811184
Molecular FormulaC12F24O
Molecular Weight616.08 g/mol
Exact Mass615.96
IUPAC Name2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC1(F)C(F)(F)F
InChIInChI=1S/C12F24O/c13-1(10(28,29)30,3(16,17)7(24,25)11(31,32)33)2(14,15)4(18,19)5(20,21)6(22,23)8(26)9(27,37-8)12(34,35)36
InChIKeySGMNZPIOGBLYST-UHFFFAOYSA-N
XLogP7.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.08
LogP ≤ 57.56
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-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane?
The IUPAC name of 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane (CID 139811184) is 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane.
What is the SMILES notation for 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane?
The canonical SMILES for 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane is FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC1(F)C(F)(F)F.
What is the InChIKey of 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane?
The InChIKey is SGMNZPIOGBLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F24O/c13-1(10(28,29)30,3(16,17)7(24,25)11(31,32)33)2(14,15)4(18,19)5(20,21)6(22,23)8(26)9(27,37-8)12(34,35)36.
What are the key properties of 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane?
2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane has a molecular weight of 616.08 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-2-[1,1,2,2,3,3,4,4,5,6,6,7,7,8,8,8-hexadecafluoro-5-(trifluoromethyl)octyl]-3-(trifluoromethyl)oxirane is sourced from PubChem (CID 139811184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).