potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile

C14H12F4KN3O — CID 177042331

IUPACpotassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C(F)(F)[C-](F)F)CC2)cc1.[K+]
InChIInChI=1S/C14H12F4N3O.K/c15-12(16)14(17,18)13(22)21-7-5-20(6-8-21)11-3-1-10(9-19)2-4-11;/h1-4H,5-8H2;/q-1;+1
InChIKeyCQUWQGFNBPYOPX-UHFFFAOYSA-N
MW353.36 g/mol
LogP-0.73
Rot. Bonds3

About potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile

potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile (PubChem CID 177042331) has the molecular formula C14H12F4KN3O and a molecular weight of 353.36 g/mol. Its IUPAC name is potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Namepotassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile
PubChem CID177042331
Molecular FormulaC14H12F4KN3O
Molecular Weight353.36 g/mol
Exact Mass353.06
IUPAC Namepotassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)C(F)(F)[C-](F)F)CC2)cc1.[K+]
InChIInChI=1S/C14H12F4N3O.K/c15-12(16)14(17,18)13(22)21-7-5-20(6-8-21)11-3-1-10(9-19)2-4-11;/h1-4H,5-8H2;/q-1;+1
InChIKeyCQUWQGFNBPYOPX-UHFFFAOYSA-N
XLogP-0.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113081066
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984
4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720426
[4-(4-cyanophenyl)piperazin-1-yl] acetate
CID 174978952
4-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]benzonitrile
CID 113081045
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
N-(4-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949553
4-(4-cyanophenyl)-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111826

Frequently Asked Questions

What is the IUPAC name of potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile (CID 177042331) is potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)C(F)(F)[C-](F)F)CC2)cc1.[K+].
What is the InChIKey of potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile?
The InChIKey is CQUWQGFNBPYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N3O.K/c15-12(16)14(17,18)13(22)21-7-5-20(6-8-21)11-3-1-10(9-19)2-4-11;/h1-4H,5-8H2;/q-1;+1.
What are the key properties of potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile?
potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile has a molecular weight of 353.36 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 177042331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).