potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide

C14H19BF3KN2 — CID 106745610

IUPACpotassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCN(c2cccc(C)c2)CC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C14H19BF3N2.K/c1-12-4-3-5-14(10-12)20-8-6-19(7-9-20)11-13(2)15(16,17)18;/h3-5,10H,2,6-9,11H2,1H3;/q-1;+1
InChIKeyDCANZLBMOOAGTP-UHFFFAOYSA-N
MW322.22 g/mol
LogP0.06
Rot. Bonds4

About potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide

potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide (PubChem CID 106745610) has the molecular formula C14H19BF3KN2 and a molecular weight of 322.22 g/mol. Its IUPAC name is potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide
PubChem CID106745610
Molecular FormulaC14H19BF3KN2
Molecular Weight322.22 g/mol
Exact Mass322.12
IUPAC Namepotassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCN(c2cccc(C)c2)CC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C14H19BF3N2.K/c1-12-4-3-5-14(10-12)20-8-6-19(7-9-20)11-13(2)15(16,17)18;/h3-5,10H,2,6-9,11H2,1H3;/q-1;+1
InChIKeyDCANZLBMOOAGTP-UHFFFAOYSA-N
XLogP0.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-[4-(3-methylphenyl)piperazin-1-yl]ethanimidamide
CID 24700218
1-(4-fluorophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 51363163
2-[4-(3-methylphenyl)piperazin-1-yl]ethanimidamide
CID 24705538
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
N-(2,6-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 34731939
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-ol
CID 55055417
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
N-(4-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 1448514
N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 18124601
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 18124603
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide (CID 106745610) is potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide is C=C(CN1CCN(c2cccc(C)c2)CC1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide?
The InChIKey is DCANZLBMOOAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3N2.K/c1-12-4-3-5-14(10-12)20-8-6-19(7-9-20)11-13(2)15(16,17)18;/h3-5,10H,2,6-9,11H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide has a molecular weight of 322.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).