2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane

C12H12F12O2 — CID 159749836

IUPAC2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC1CO1.FCC1CO1
InChIInChI=1S/C9H7F11O.C3H5FO/c10-4(1-3-2-21-3)6(13,14)8(17,18)9(19,20)7(15,16)5(11)12;4-1-3-2-5-3/h3-5H,1-2H2;3H,1-2H2
InChIKeyNDMZTEBPNLSRLV-UHFFFAOYSA-N
MW416.20 g/mol
LogP4.27
Rot. Bonds8

About 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane

2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane (PubChem CID 159749836) has the molecular formula C12H12F12O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane.

Molecular Properties

Compound Name2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane
PubChem CID159749836
Molecular FormulaC12H12F12O2
Molecular Weight416.20 g/mol
Exact Mass416.06
IUPAC Name2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC1CO1.FCC1CO1
InChIInChI=1S/C9H7F11O.C3H5FO/c10-4(1-3-2-21-3)6(13,14)8(17,18)9(19,20)7(15,16)5(11)12;4-1-3-2-5-3/h3-5H,1-2H2;3H,1-2H2
InChIKeyNDMZTEBPNLSRLV-UHFFFAOYSA-N
XLogP4.27
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane?
The IUPAC name of 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane (CID 159749836) is 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane.
What is the SMILES notation for 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane?
The canonical SMILES for 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC1CO1.FCC1CO1.
What is the InChIKey of 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane?
The InChIKey is NDMZTEBPNLSRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F11O.C3H5FO/c10-4(1-3-2-21-3)6(13,14)8(17,18)9(19,20)7(15,16)5(11)12;4-1-3-2-5-3/h3-5H,1-2H2;3H,1-2H2.
What are the key properties of 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane?
2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane has a molecular weight of 416.20 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)oxirane;2-(2,3,3,4,4,5,5,6,6,7,7-undecafluoroheptyl)oxirane is sourced from PubChem (CID 159749836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).