2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile

C12H10F3N3O — CID 75288560

IUPAC2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccccc1C(N1CCC(=O)N1)C(F)(F)F
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)11(18-6-5-10(19)17-18)9-4-2-1-3-8(9)7-16/h1-4,11H,5-6H2,(H,17,19)
InChIKeyHYHDFWCREBHQBO-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.90
Rot. Bonds2

About 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile

2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile (PubChem CID 75288560) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
PubChem CID75288560
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccccc1C(N1CCC(=O)N1)C(F)(F)F
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)11(18-6-5-10(19)17-18)9-4-2-1-3-8(9)7-16/h1-4,11H,5-6H2,(H,17,19)
InChIKeyHYHDFWCREBHQBO-UHFFFAOYSA-N
XLogP1.90
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile (CID 75288560) is 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile is N#Cc1ccccc1C(N1CCC(=O)N1)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile?
The InChIKey is HYHDFWCREBHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)11(18-6-5-10(19)17-18)9-4-2-1-3-8(9)7-16/h1-4,11H,5-6H2,(H,17,19).
What are the key properties of 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile?
2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile has a molecular weight of 269.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-(3-oxopyrazolidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 75288560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).