1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile

C16H21F2N3O — CID 142372443

IUPAC1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile
SMILESCC(F)F.CCC(c1cncc(C#N)c1)N1CCC(C)C1=O
InChIInChI=1S/C14H17N3O.C2H4F2/c1-3-13(17-5-4-10(2)14(17)18)12-6-11(7-15)8-16-9-12;1-2(3)4/h6,8-10,13H,3-5H2,1-2H3;2H,1H3
InChIKeyJUBOWDPXTZUZJV-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.54
Rot. Bonds3

About 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile

1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile (PubChem CID 142372443) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile
PubChem CID142372443
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC Name1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile
SMILESCC(F)F.CCC(c1cncc(C#N)c1)N1CCC(C)C1=O
InChIInChI=1S/C14H17N3O.C2H4F2/c1-3-13(17-5-4-10(2)14(17)18)12-6-11(7-15)8-16-9-12;1-2(3)4/h6,8-10,13H,3-5H2,1-2H3;2H,1H3
InChIKeyJUBOWDPXTZUZJV-UHFFFAOYSA-N
XLogP3.54
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile?
The IUPAC name of 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile (CID 142372443) is 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile?
The canonical SMILES for 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile is CC(F)F.CCC(c1cncc(C#N)c1)N1CCC(C)C1=O.
What is the InChIKey of 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile?
The InChIKey is JUBOWDPXTZUZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.C2H4F2/c1-3-13(17-5-4-10(2)14(17)18)12-6-11(7-15)8-16-9-12;1-2(3)4/h6,8-10,13H,3-5H2,1-2H3;2H,1H3.
What are the key properties of 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile?
1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile has a molecular weight of 309.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane;5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142372443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).