4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile

C9H15FN2O — CID 174277402

IUPAC4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile
SMILESCCC(O)N1CC(C)(F)CC1C#N
InChIInChI=1S/C9H15FN2O/c1-3-8(13)12-6-9(2,10)4-7(12)5-11/h7-8,13H,3-4,6H2,1-2H3
InChIKeyCQHDRZWPCMLSAD-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.04
Rot. Bonds2

About 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile

4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile (PubChem CID 174277402) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile
PubChem CID174277402
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile
SMILESCCC(O)N1CC(C)(F)CC1C#N
InChIInChI=1S/C9H15FN2O/c1-3-8(13)12-6-9(2,10)4-7(12)5-11/h7-8,13H,3-4,6H2,1-2H3
InChIKeyCQHDRZWPCMLSAD-UHFFFAOYSA-N
XLogP1.04
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile (CID 174277402) is 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile is CCC(O)N1CC(C)(F)CC1C#N.
What is the InChIKey of 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is CQHDRZWPCMLSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-3-8(13)12-6-9(2,10)4-7(12)5-11/h7-8,13H,3-4,6H2,1-2H3.
What are the key properties of 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile?
4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 186.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 174277402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).