potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide

C12H8BClF4KNO — CID 103047106

IUPACpotassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
SMILESFc1ccc(Cl)cc1COc1cncc([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C12H8BClF4NO.K/c14-10-1-2-12(15)8(3-10)7-20-11-4-9(5-19-6-11)13(16,17)18;/h1-6H,7H2;/q-1;+1
InChIKeyLECFLLABDWEBNJ-UHFFFAOYSA-N
MW343.56 g/mol
LogP0.51
Rot. Bonds4

About potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide

potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide (PubChem CID 103047106) has the molecular formula C12H8BClF4KNO and a molecular weight of 343.56 g/mol. Its IUPAC name is potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
PubChem CID103047106
Molecular FormulaC12H8BClF4KNO
Molecular Weight343.56 g/mol
Exact Mass343.00
IUPAC Namepotassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
SMILESFc1ccc(Cl)cc1COc1cncc([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C12H8BClF4NO.K/c14-10-1-2-12(15)8(3-10)7-20-11-4-9(5-19-6-11)13(16,17)18;/h1-6H,7H2;/q-1;+1
InChIKeyLECFLLABDWEBNJ-UHFFFAOYSA-N
XLogP0.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 50.51
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

[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
CID 114850492
potassium [4-[(2,5-difluorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63678052
2-chloro-5-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 58022040
2-[(5-chloro-3-pyridinyl)oxymethyl]-4-fluoroaniline
CID 64601157
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]propan-2-amine
CID 103049291
2-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102974798
[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide
CID 82928757
2-[(3-chlorophenoxy)methyl]-1,4-difluorobenzene
CID 60975597
5-[(5-carbamoyl-2-fluorophenyl)methoxy]pyridine-3-carboxylic acid
CID 63851699
2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64602533
potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide
CID 65098285

Frequently Asked Questions

What is the IUPAC name of potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
The IUPAC name of potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide (CID 103047106) is potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide.
What is the SMILES notation for potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
The canonical SMILES for potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide is Fc1ccc(Cl)cc1COc1cncc([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
The InChIKey is LECFLLABDWEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BClF4NO.K/c14-10-1-2-12(15)8(3-10)7-20-11-4-9(5-19-6-11)13(16,17)18;/h1-6H,7H2;/q-1;+1.
What are the key properties of potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide has a molecular weight of 343.56 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide is sourced from PubChem (CID 103047106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).