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

C9H11F6N — CID 122595759

IUPAC1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
SMILESCC(=C(C(F)(F)F)C(F)(F)F)N1CCCC1
InChIInChI=1S/C9H11F6N/c1-6(16-4-2-3-5-16)7(8(10,11)12)9(13,14)15/h2-5H2,1H3
InChIKeyJCHUFJCIBSTAPG-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.48
Rot. Bonds1

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

1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine (PubChem CID 122595759) has the molecular formula C9H11F6N and a molecular weight of 247.18 g/mol. Its IUPAC name is 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
PubChem CID122595759
Molecular FormulaC9H11F6N
Molecular Weight247.18 g/mol
Exact Mass247.08
IUPAC Name1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine
SMILESCC(=C(C(F)(F)F)C(F)(F)F)N1CCCC1
InChIInChI=1S/C9H11F6N/c1-6(16-4-2-3-5-16)7(8(10,11)12)9(13,14)15/h2-5H2,1H3
InChIKeyJCHUFJCIBSTAPG-UHFFFAOYSA-N
XLogP3.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
The IUPAC name of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine (CID 122595759) is 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine.
What is the SMILES notation for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
The canonical SMILES for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine is CC(=C(C(F)(F)F)C(F)(F)F)N1CCCC1.
What is the InChIKey of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
The InChIKey is JCHUFJCIBSTAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N/c1-6(16-4-2-3-5-16)7(8(10,11)12)9(13,14)15/h2-5H2,1H3.
What are the key properties of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine?
1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine has a molecular weight of 247.18 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-2-yl]pyrrolidine is sourced from PubChem (CID 122595759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).