potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide

C13H19BF3KN2O — CID 82887204

IUPACpotassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide
SMILESCN1CCN(CCOc2ccc([B-](F)(F)F)cc2)CC1.[K+]
InChIInChI=1S/C13H19BF3N2O.K/c1-18-6-8-19(9-7-18)10-11-20-13-4-2-12(3-5-13)14(15,16)17;/h2-5H,6-11H2,1H3;/q-1;+1
InChIKeyRQRFLKSYLRJZET-UHFFFAOYSA-N
MW326.21 g/mol
LogP-1.63
Rot. Bonds5

About potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide

potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide (PubChem CID 82887204) has the molecular formula C13H19BF3KN2O and a molecular weight of 326.21 g/mol. Its IUPAC name is potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide
PubChem CID82887204
Molecular FormulaC13H19BF3KN2O
Molecular Weight326.21 g/mol
Exact Mass326.12
IUPAC Namepotassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide
SMILESCN1CCN(CCOc2ccc([B-](F)(F)F)cc2)CC1.[K+]
InChIInChI=1S/C13H19BF3N2O.K/c1-18-6-8-19(9-7-18)10-11-20-13-4-2-12(3-5-13)14(15,16)17;/h2-5H,6-11H2,1H3;/q-1;+1
InChIKeyRQRFLKSYLRJZET-UHFFFAOYSA-N
XLogP-1.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
1-[2-(4-iodophenoxy)ethyl]-4-methylpiperazine
CID 15616300
1-methyl-4-[2-(4-prop-2-enoxyphenoxy)ethyl]piperazine;hydrochloride
CID 6457262
1-[2-(4-butan-2-yloxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996187
potassium trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677653
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
trifluoro-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]boranuide
CID 170862731
2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677654
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
(1S)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propan-1-ol
CID 82891639

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide?
The IUPAC name of potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide (CID 82887204) is potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide is CN1CCN(CCOc2ccc([B-](F)(F)F)cc2)CC1.[K+].
What is the InChIKey of potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide?
The InChIKey is RQRFLKSYLRJZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF3N2O.K/c1-18-6-8-19(9-7-18)10-11-20-13-4-2-12(3-5-13)14(15,16)17;/h2-5H,6-11H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide?
potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide has a molecular weight of 326.21 g/mol, XLogP of -1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boranuide is sourced from PubChem (CID 82887204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).