4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole

C12H17FN2 — CID 165138820

IUPAC4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole
SMILESC=C(CCC1=CCN=C1)N1CCC(F)C1
InChIInChI=1S/C12H17FN2/c1-10(15-7-5-12(13)9-15)2-3-11-4-6-14-8-11/h4,8,12H,1-3,5-7,9H2
InChIKeyDFNYNMJZCHILDW-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.33
Rot. Bonds4

About 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole

4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole (PubChem CID 165138820) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole.

Molecular Properties

Compound Name4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole
PubChem CID165138820
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole
SMILESC=C(CCC1=CCN=C1)N1CCC(F)C1
InChIInChI=1S/C12H17FN2/c1-10(15-7-5-12(13)9-15)2-3-11-4-6-14-8-11/h4,8,12H,1-3,5-7,9H2
InChIKeyDFNYNMJZCHILDW-UHFFFAOYSA-N
XLogP2.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole?
The IUPAC name of 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole (CID 165138820) is 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole.
What is the SMILES notation for 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole?
The canonical SMILES for 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole is C=C(CCC1=CCN=C1)N1CCC(F)C1.
What is the InChIKey of 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole?
The InChIKey is DFNYNMJZCHILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c1-10(15-7-5-12(13)9-15)2-3-11-4-6-14-8-11/h4,8,12H,1-3,5-7,9H2.
What are the key properties of 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole?
4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole has a molecular weight of 208.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoropyrrolidin-1-yl)but-3-enyl]-2H-pyrrole is sourced from PubChem (CID 165138820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).