4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid

C14H14F3N3O3 — CID 22467982

IUPAC4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O.C2HF3O2/c13-9-10-1-3-11(4-2-10)12(16)15-7-5-14-6-8-15;3-2(4,5)1(6)7/h1-4,14H,5-8H2;(H,6,7)
InChIKeyNKJYMYMAEZJJSS-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.24
Rot. Bonds1

About 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid

4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 22467982) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID22467982
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O.C2HF3O2/c13-9-10-1-3-11(4-2-10)12(16)15-7-5-14-6-8-15;3-2(4,5)1(6)7/h1-4,14H,5-8H2;(H,6,7)
InChIKeyNKJYMYMAEZJJSS-UHFFFAOYSA-N
XLogP1.24
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146057453
4-[4-(azetidin-3-yl)piperazine-1-carbonyl]benzonitrile
CID 66203293
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146071297
2-[4-(piperazine-1-carbonyl)phenyl]acetonitrile
CID 82179229
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071301
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197

Frequently Asked Questions

What is the IUPAC name of 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid (CID 22467982) is 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(C(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is NKJYMYMAEZJJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.C2HF3O2/c13-9-10-1-3-11(4-2-10)12(16)15-7-5-14-6-8-15;3-2(4,5)1(6)7/h1-4,14H,5-8H2;(H,6,7).
What are the key properties of 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid?
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 329.28 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22467982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).