potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide

C15H23BF3KO — CID 63703366

IUPACpotassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
SMILESCC(C)(C)CC(C)(C)c1ccc(OC[B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C15H23BF3O.K/c1-14(2,3)10-15(4,5)12-6-8-13(9-7-12)20-11-16(17,18)19;/h6-9H,10-11H2,1-5H3;/q-1;+1
InChIKeyPNVGZPVXBAFAAL-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.17
Rot. Bonds5

About potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide

potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide (PubChem CID 63703366) has the molecular formula C15H23BF3KO and a molecular weight of 326.25 g/mol. Its IUPAC name is potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
PubChem CID63703366
Molecular FormulaC15H23BF3KO
Molecular Weight326.25 g/mol
Exact Mass326.14
IUPAC Namepotassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
SMILESCC(C)(C)CC(C)(C)c1ccc(OC[B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C15H23BF3O.K/c1-14(2,3)10-15(4,5)12-6-8-13(9-7-12)20-11-16(17,18)19;/h6-9H,10-11H2,1-5H3;/q-1;+1
InChIKeyPNVGZPVXBAFAAL-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

potassium (4-tert-butylphenoxy)methyl-trifluoroboranuide
CID 63704684
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
CID 118296277
1-(1,1,2,2-tetrafluoroethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 15514819
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide?
The IUPAC name of potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide (CID 63703366) is potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide?
The canonical SMILES for potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide is CC(C)(C)CC(C)(C)c1ccc(OC[B-](F)(F)F)cc1.[K+].
What is the InChIKey of potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide?
The InChIKey is PNVGZPVXBAFAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BF3O.K/c1-14(2,3)10-15(4,5)12-6-8-13(9-7-12)20-11-16(17,18)19;/h6-9H,10-11H2,1-5H3;/q-1;+1.
What are the key properties of potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide?
potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide has a molecular weight of 326.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide is sourced from PubChem (CID 63703366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).