(4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium

C10H13F3N+ — CID 145417314

IUPAC(4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium
SMILESC=C1C[NH2+]C/C1=C/C(=C\C)C(F)(F)F
InChIInChI=1S/C10H12F3N/c1-3-9(10(11,12)13)4-8-6-14-5-7(8)2/h3-4,14H,2,5-6H2,1H3/p+1/b8-4-,9-3+
InChIKeyJSSQMFORRQWAJZ-MBYBCJJBSA-O
MW204.22 g/mol
LogP1.55
Rot. Bonds1

About (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium

(4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium (PubChem CID 145417314) has the molecular formula C10H13F3N+ and a molecular weight of 204.22 g/mol. Its IUPAC name is (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name(4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium
PubChem CID145417314
Molecular FormulaC10H13F3N+
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium
SMILESC=C1C[NH2+]C/C1=C/C(=C\C)C(F)(F)F
InChIInChI=1S/C10H12F3N/c1-3-9(10(11,12)13)4-8-6-14-5-7(8)2/h3-4,14H,2,5-6H2,1H3/p+1/b8-4-,9-3+
InChIKeyJSSQMFORRQWAJZ-MBYBCJJBSA-O
XLogP1.55
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium?
The IUPAC name of (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium (CID 145417314) is (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium.
What is the SMILES notation for (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium?
The canonical SMILES for (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium is C=C1C[NH2+]C/C1=C/C(=C\C)C(F)(F)F.
What is the InChIKey of (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium?
The InChIKey is JSSQMFORRQWAJZ-MBYBCJJBSA-O. The full InChI is InChI=1S/C10H12F3N/c1-3-9(10(11,12)13)4-8-6-14-5-7(8)2/h3-4,14H,2,5-6H2,1H3/p+1/b8-4-,9-3+.
What are the key properties of (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium?
(4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium has a molecular weight of 204.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methylidene-4-[(E)-2-(trifluoromethyl)but-2-enylidene]pyrrolidin-1-ium is sourced from PubChem (CID 145417314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).