4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile

C8H13FN2 — CID 166040370

IUPAC4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile
SMILESCC(C)C1CC(F)CN1C#N
InChIInChI=1S/C8H13FN2/c1-6(2)8-3-7(9)4-11(8)5-10/h6-8H,3-4H2,1-2H3
InChIKeySDKPCUMBCQIISF-UHFFFAOYSA-N
MW156.20 g/mol
LogP1.54
Rot. Bonds1

About 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile

4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile (PubChem CID 166040370) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile
PubChem CID166040370
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile
SMILESCC(C)C1CC(F)CN1C#N
InChIInChI=1S/C8H13FN2/c1-6(2)8-3-7(9)4-11(8)5-10/h6-8H,3-4H2,1-2H3
InChIKeySDKPCUMBCQIISF-UHFFFAOYSA-N
XLogP1.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile?
The IUPAC name of 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile (CID 166040370) is 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile?
The canonical SMILES for 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile is CC(C)C1CC(F)CN1C#N.
What is the InChIKey of 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile?
The InChIKey is SDKPCUMBCQIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2/c1-6(2)8-3-7(9)4-11(8)5-10/h6-8H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile?
4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile has a molecular weight of 156.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-propan-2-ylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 166040370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).