1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile

C9H13FN2 — CID 131236968

IUPAC1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile
SMILESC/C=C/CN1CCC(F)(C#N)C1
InChIInChI=1S/C9H13FN2/c1-2-3-5-12-6-4-9(10,7-11)8-12/h2-3H,4-6,8H2,1H3/b3-2+
InChIKeyQJJISRBFFKJJQH-NSCUHMNNSA-N
MW168.22 g/mol
LogP1.50
Rot. Bonds2

About 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile

1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile (PubChem CID 131236968) has the molecular formula C9H13FN2 and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile
PubChem CID131236968
Molecular FormulaC9H13FN2
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile
SMILESC/C=C/CN1CCC(F)(C#N)C1
InChIInChI=1S/C9H13FN2/c1-2-3-5-12-6-4-9(10,7-11)8-12/h2-3H,4-6,8H2,1H3/b3-2+
InChIKeyQJJISRBFFKJJQH-NSCUHMNNSA-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 ≤ 500168.22
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-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile?
The IUPAC name of 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile (CID 131236968) is 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile is C/C=C/CN1CCC(F)(C#N)C1.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile?
The InChIKey is QJJISRBFFKJJQH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13FN2/c1-2-3-5-12-6-4-9(10,7-11)8-12/h2-3H,4-6,8H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile?
1-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile has a molecular weight of 168.22 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-[(E)-but-2-enyl]-3-fluoropyrrolidine-3-carbonitrile is sourced from PubChem (CID 131236968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).