1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile

C9H13FN2 — CID 130683821

IUPAC1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile
SMILESC=CC(C)N1CCC(F)(C#N)C1
InChIInChI=1S/C9H13FN2/c1-3-8(2)12-5-4-9(10,6-11)7-12/h3,8H,1,4-5,7H2,2H3
InChIKeyKQHJAJVLZPJTLD-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.50
Rot. Bonds2

About 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile

1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile (PubChem CID 130683821) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile
PubChem CID130683821
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile
SMILESC=CC(C)N1CCC(F)(C#N)C1
InChIInChI=1S/C9H13FN2/c1-3-8(2)12-5-4-9(10,6-11)7-12/h3,8H,1,4-5,7H2,2H3
InChIKeyKQHJAJVLZPJTLD-UHFFFAOYSA-N
XLogP1.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile?
The IUPAC name of 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile (CID 130683821) is 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile?
The canonical SMILES for 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile is C=CC(C)N1CCC(F)(C#N)C1.
What is the InChIKey of 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile?
The InChIKey is KQHJAJVLZPJTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-3-8(2)12-5-4-9(10,6-11)7-12/h3,8H,1,4-5,7H2,2H3.
What are the key properties of 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile?
1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile has a molecular weight of 168.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-fluoropyrrolidine-3-carbonitrile is sourced from PubChem (CID 130683821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).