[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide

C12H8BClF4NO- — CID 114850492

IUPAC[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
SMILESFc1cc(Cl)ccc1COc1cncc([B-](F)(F)F)c1
InChIInChI=1S/C12H8BClF4NO/c14-10-2-1-8(12(15)4-10)7-20-11-3-9(5-19-6-11)13(16,17)18/h1-6H,7H2/q-1
InChIKeyKQLVEZCDTPHXGZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.51
Rot. Bonds4

About [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide

[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide (PubChem CID 114850492) has the molecular formula C12H8BClF4NO- and a molecular weight of 304.46 g/mol. Its IUPAC name is [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide.

Molecular Properties

Compound Name[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
PubChem CID114850492
Molecular FormulaC12H8BClF4NO-
Molecular Weight304.46 g/mol
Exact Mass304.03
IUPAC Name[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
SMILESFc1cc(Cl)ccc1COc1cncc([B-](F)(F)F)c1
InChIInChI=1S/C12H8BClF4NO/c14-10-2-1-8(12(15)4-10)7-20-11-3-9(5-19-6-11)13(16,17)18/h1-6H,7H2/q-1
InChIKeyKQLVEZCDTPHXGZ-UHFFFAOYSA-N
XLogP3.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.51
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

potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
CID 103047106
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
2-[(4-chloro-2-fluorophenyl)methoxy]pyrazine
CID 176885300
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]propane-1,3-diamine
CID 117097753
2-[(5-chloro-3-pyridinyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64602533
1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]propan-2-amine
CID 114857523
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanol
CID 104980144
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 104980107
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methanol
CID 114850200

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
The IUPAC name of [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide (CID 114850492) is [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide.
What is the SMILES notation for [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
The canonical SMILES for [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide is Fc1cc(Cl)ccc1COc1cncc([B-](F)(F)F)c1.
What is the InChIKey of [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
The InChIKey is KQLVEZCDTPHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BClF4NO/c14-10-2-1-8(12(15)4-10)7-20-11-3-9(5-19-6-11)13(16,17)18/h1-6H,7H2/q-1.
What are the key properties of [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide?
[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide has a molecular weight of 304.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide is sourced from PubChem (CID 114850492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).