2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile

C12H10F3N3O — CID 43153554

IUPAC2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCNC(=O)C1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-1-2-10(8(5-9)6-16)18-4-3-17-11(19)7-18/h1-2,5H,3-4,7H2,(H,17,19)
InChIKeyFTNYWDBGIHQEHR-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.51
Rot. Bonds1

About 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile

2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 43153554) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID43153554
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCNC(=O)C1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-1-2-10(8(5-9)6-16)18-4-3-17-11(19)7-18/h1-2,5H,3-4,7H2,(H,17,19)
InChIKeyFTNYWDBGIHQEHR-UHFFFAOYSA-N
XLogP1.51
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile (CID 43153554) is 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCNC(=O)C1.
What is the InChIKey of 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is FTNYWDBGIHQEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)9-1-2-10(8(5-9)6-16)18-4-3-17-11(19)7-18/h1-2,5H,3-4,7H2,(H,17,19).
What are the key properties of 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 269.23 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).