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

C17H21F3N2O — CID 142372438

IUPAC1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
SMILESCC(F)F.CCC(c1cc(F)cc(C#N)c1)N1CCC(C)C1=O
InChIInChI=1S/C15H17FN2O.C2H4F2/c1-3-14(18-5-4-10(2)15(18)19)12-6-11(9-17)7-13(16)8-12;1-2(3)4/h6-8,10,14H,3-5H2,1-2H3;2H,1H3
InChIKeyFIQABIJMXLMHRV-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.29
Rot. Bonds3

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

1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile (PubChem CID 142372438) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile.

Molecular Properties

Compound Name1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
PubChem CID142372438
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile
SMILESCC(F)F.CCC(c1cc(F)cc(C#N)c1)N1CCC(C)C1=O
InChIInChI=1S/C15H17FN2O.C2H4F2/c1-3-14(18-5-4-10(2)15(18)19)12-6-11(9-17)7-13(16)8-12;1-2(3)4/h6-8,10,14H,3-5H2,1-2H3;2H,1H3
InChIKeyFIQABIJMXLMHRV-UHFFFAOYSA-N
XLogP4.29
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
The IUPAC name of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile (CID 142372438) is 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile.
What is the SMILES notation for 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
The canonical SMILES for 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile is CC(F)F.CCC(c1cc(F)cc(C#N)c1)N1CCC(C)C1=O.
What is the InChIKey of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
The InChIKey is FIQABIJMXLMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O.C2H4F2/c1-3-14(18-5-4-10(2)15(18)19)12-6-11(9-17)7-13(16)8-12;1-2(3)4/h6-8,10,14H,3-5H2,1-2H3;2H,1H3.
What are the key properties of 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile?
1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane;3-fluoro-5-[1-(3-methyl-2-oxopyrrolidin-1-yl)propyl]benzonitrile is sourced from PubChem (CID 142372438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).