3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine

C11H17F2N — CID 164649178

IUPAC3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine
SMILESC/C(=C\CC1CC1(F)F)C1CCNC1
InChIInChI=1S/C11H17F2N/c1-8(9-4-5-14-7-9)2-3-10-6-11(10,12)13/h2,9-10,14H,3-7H2,1H3/b8-2+
InChIKeyYJSAFBYQBFUBCJ-KRXBUXKQSA-N
MW201.26 g/mol
LogP2.59
Rot. Bonds3

About 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine

3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine (PubChem CID 164649178) has the molecular formula C11H17F2N and a molecular weight of 201.26 g/mol. Its IUPAC name is 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine
PubChem CID164649178
Molecular FormulaC11H17F2N
Molecular Weight201.26 g/mol
Exact Mass201.13
IUPAC Name3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine
SMILESC/C(=C\CC1CC1(F)F)C1CCNC1
InChIInChI=1S/C11H17F2N/c1-8(9-4-5-14-7-9)2-3-10-6-11(10,12)13/h2,9-10,14H,3-7H2,1H3/b8-2+
InChIKeyYJSAFBYQBFUBCJ-KRXBUXKQSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine?
The IUPAC name of 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine (CID 164649178) is 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine.
What is the SMILES notation for 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine?
The canonical SMILES for 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine is C/C(=C\CC1CC1(F)F)C1CCNC1.
What is the InChIKey of 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine?
The InChIKey is YJSAFBYQBFUBCJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H17F2N/c1-8(9-4-5-14-7-9)2-3-10-6-11(10,12)13/h2,9-10,14H,3-7H2,1H3/b8-2+.
What are the key properties of 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine?
3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine has a molecular weight of 201.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(2,2-difluorocyclopropyl)but-2-en-2-yl]pyrrolidine is sourced from PubChem (CID 164649178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).