1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine

C9H8F9N — CID 166661052

IUPAC1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
SMILESFC(F)(F)C(=C(C(F)(F)F)C(F)(F)F)N1CCCC1
InChIInChI=1S/C9H8F9N/c10-7(11,12)5(8(13,14)15)6(9(16,17)18)19-3-1-2-4-19/h1-4H2
InChIKeyMXINNQBXTKZNPN-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.02
Rot. Bonds1

About 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine

1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine (PubChem CID 166661052) has the molecular formula C9H8F9N and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
PubChem CID166661052
Molecular FormulaC9H8F9N
Molecular Weight301.15 g/mol
Exact Mass301.05
IUPAC Name1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
SMILESFC(F)(F)C(=C(C(F)(F)F)C(F)(F)F)N1CCCC1
InChIInChI=1S/C9H8F9N/c10-7(11,12)5(8(13,14)15)6(9(16,17)18)19-3-1-2-4-19/h1-4H2
InChIKeyMXINNQBXTKZNPN-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
The IUPAC name of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine (CID 166661052) is 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine.
What is the SMILES notation for 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
The canonical SMILES for 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine is FC(F)(F)C(=C(C(F)(F)F)C(F)(F)F)N1CCCC1.
What is the InChIKey of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
The InChIKey is MXINNQBXTKZNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9N/c10-7(11,12)5(8(13,14)15)6(9(16,17)18)19-3-1-2-4-19/h1-4H2.
What are the key properties of 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine has a molecular weight of 301.15 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine is sourced from PubChem (CID 166661052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).