potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide

C16H15BF3KO2 — CID 113236838

IUPACpotassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide
SMILESF[B-](F)(F)c1cccc(OCC2OCCc3ccccc32)c1.[K+]
InChIInChI=1S/C16H15BF3O2.K/c18-17(19,20)13-5-3-6-14(10-13)22-11-16-15-7-2-1-4-12(15)8-9-21-16;/h1-7,10,16H,8-9,11H2;/q-1;+1
InChIKeyKHGADOUDBPUSLG-UHFFFAOYSA-N
MW346.20 g/mol
LogP0.44
Rot. Bonds4

About potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide

potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide (PubChem CID 113236838) has the molecular formula C16H15BF3KO2 and a molecular weight of 346.20 g/mol. Its IUPAC name is potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide
PubChem CID113236838
Molecular FormulaC16H15BF3KO2
Molecular Weight346.20 g/mol
Exact Mass346.08
IUPAC Namepotassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide
SMILESF[B-](F)(F)c1cccc(OCC2OCCc3ccccc32)c1.[K+]
InChIInChI=1S/C16H15BF3O2.K/c18-17(19,20)13-5-3-6-14(10-13)22-11-16-15-7-2-1-4-12(15)8-9-21-16;/h1-7,10,16H,8-9,11H2;/q-1;+1
InChIKeyKHGADOUDBPUSLG-UHFFFAOYSA-N
XLogP0.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 50.44
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

1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
CID 64854914
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene
CID 115956628
4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile
CID 80710481
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde
CID 115955703
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
CID 911090
5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 126791199
1-(3,4-dihydro-1H-isochromen-1-ylmethoxymethyl)cyclohexan-1-amine
CID 64574632

Frequently Asked Questions

What is the IUPAC name of potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide?
The IUPAC name of potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide (CID 113236838) is potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide.
What is the SMILES notation for potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide?
The canonical SMILES for potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide is F[B-](F)(F)c1cccc(OCC2OCCc3ccccc32)c1.[K+].
What is the InChIKey of potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide?
The InChIKey is KHGADOUDBPUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BF3O2.K/c18-17(19,20)13-5-3-6-14(10-13)22-11-16-15-7-2-1-4-12(15)8-9-21-16;/h1-7,10,16H,8-9,11H2;/q-1;+1.
What are the key properties of potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide?
potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide has a molecular weight of 346.20 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide is sourced from PubChem (CID 113236838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).