potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide

C13H9BClF4KO — CID 102616637

IUPACpotassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
SMILESFc1ccc(Cl)c(COc2ccccc2[B-](F)(F)F)c1.[K+]
InChIInChI=1S/C13H9BClF4O.K/c15-12-6-5-10(16)7-9(12)8-20-13-4-2-1-3-11(13)14(17,18)19;/h1-7H,8H2;/q-1;+1
InChIKeyMCMXZHNRAHXSHL-UHFFFAOYSA-N
MW342.57 g/mol
LogP1.12
Rot. Bonds4

About potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide

potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide (PubChem CID 102616637) has the molecular formula C13H9BClF4KO and a molecular weight of 342.57 g/mol. Its IUPAC name is potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
PubChem CID102616637
Molecular FormulaC13H9BClF4KO
Molecular Weight342.57 g/mol
Exact Mass342.00
IUPAC Namepotassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
SMILESFc1ccc(Cl)c(COc2ccccc2[B-](F)(F)F)c1.[K+]
InChIInChI=1S/C13H9BClF4O.K/c15-12-6-5-10(16)7-9(12)8-20-13-4-2-1-3-11(13)14(17,18)19;/h1-7H,8H2;/q-1;+1
InChIKeyMCMXZHNRAHXSHL-UHFFFAOYSA-N
XLogP1.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 51.12
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

1-chloro-2-[[2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 102616567
potassium [2-[(2,6-dichlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63677224
[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 115983156
[2-[(2,6-dichlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63677225
2-chloro-6-[(2-chloro-5-fluorophenyl)methoxy]benzonitrile
CID 102616082
N-[[2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 102615167
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
1-[2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 102619488
[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methanamine
CID 102615201
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-chloro-4-fluorobenzene
CID 102616579
(1R)-1-[2-[(2-chloro-5-fluorophenyl)methoxy]-5-fluorophenyl]ethanol
CID 102616518
2-[(2-chloro-5-fluorophenyl)methoxy]-5-methylaniline
CID 102615044

Frequently Asked Questions

What is the IUPAC name of potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
The IUPAC name of potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide (CID 102616637) is potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide.
What is the SMILES notation for potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
The canonical SMILES for potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide is Fc1ccc(Cl)c(COc2ccccc2[B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
The InChIKey is MCMXZHNRAHXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BClF4O.K/c15-12-6-5-10(16)7-9(12)8-20-13-4-2-1-3-11(13)14(17,18)19;/h1-7H,8H2;/q-1;+1.
What are the key properties of potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide has a molecular weight of 342.57 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide is sourced from PubChem (CID 102616637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).