4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile

C9H13FN2O — CID 89449467

IUPAC4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)N1CC(F)CC1C#N
InChIInChI=1S/C9H13FN2O/c1-6(2)9(13)12-5-7(10)3-8(12)4-11/h6-8H,3,5H2,1-2H3
InChIKeyIEFHXZYLUXDOEK-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.10
Rot. Bonds1

About 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile

4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile (PubChem CID 89449467) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
PubChem CID89449467
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)N1CC(F)CC1C#N
InChIInChI=1S/C9H13FN2O/c1-6(2)9(13)12-5-7(10)3-8(12)4-11/h6-8H,3,5H2,1-2H3
InChIKeyIEFHXZYLUXDOEK-UHFFFAOYSA-N
XLogP1.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile (CID 89449467) is 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile is CC(C)C(=O)N1CC(F)CC1C#N.
What is the InChIKey of 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is IEFHXZYLUXDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-6(2)9(13)12-5-7(10)3-8(12)4-11/h6-8H,3,5H2,1-2H3.
What are the key properties of 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 184.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 89449467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).