1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine

C8H4F11N — CID 13426686

IUPAC1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine
SMILESFC(F)(F)C(=C(N1CC1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F11N/c9-5(10,8(17,18)19)4(20-1-2-20)3(6(11,12)13)7(14,15)16/h1-2H2
InChIKeyLQDZDGQALBVBKB-UHFFFAOYSA-N
MW323.11 g/mol
LogP3.88
Rot. Bonds2

About 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine

1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine (PubChem CID 13426686) has the molecular formula C8H4F11N and a molecular weight of 323.11 g/mol. Its IUPAC name is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine.

Molecular Properties

Compound Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine
PubChem CID13426686
Molecular FormulaC8H4F11N
Molecular Weight323.11 g/mol
Exact Mass323.02
IUPAC Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine
SMILESFC(F)(F)C(=C(N1CC1)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F11N/c9-5(10,8(17,18)19)4(20-1-2-20)3(6(11,12)13)7(14,15)16/h1-2H2
InChIKeyLQDZDGQALBVBKB-UHFFFAOYSA-N
XLogP3.88
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 53.88
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 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine?
The IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine (CID 13426686) is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine.
What is the SMILES notation for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine?
The canonical SMILES for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine is FC(F)(F)C(=C(N1CC1)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine?
The InChIKey is LQDZDGQALBVBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F11N/c9-5(10,8(17,18)19)4(20-1-2-20)3(6(11,12)13)7(14,15)16/h1-2H2.
What are the key properties of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine?
1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine has a molecular weight of 323.11 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]aziridine is sourced from PubChem (CID 13426686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).