[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide

C12H12BF4N2O- — CID 114675060

IUPAC[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide
SMILESCc1cc(COc2cc([B-](F)(F)F)ccc2F)n(C)n1
InChIInChI=1S/C12H12BF4N2O/c1-8-5-10(19(2)18-8)7-20-12-6-9(13(15,16)17)3-4-11(12)14/h3-6H,7H2,1-2H3/q-1
InChIKeyRWRPFSQKTVGHEX-UHFFFAOYSA-N
MW287.05 g/mol
LogP2.50
Rot. Bonds4

About [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide

[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide (PubChem CID 114675060) has the molecular formula C12H12BF4N2O- and a molecular weight of 287.05 g/mol. Its IUPAC name is [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide
PubChem CID114675060
Molecular FormulaC12H12BF4N2O-
Molecular Weight287.05 g/mol
Exact Mass287.10
IUPAC Name[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide
SMILESCc1cc(COc2cc([B-](F)(F)F)ccc2F)n(C)n1
InChIInChI=1S/C12H12BF4N2O/c1-8-5-10(19(2)18-8)7-20-12-6-9(13(15,16)17)3-4-11(12)14/h3-6H,7H2,1-2H3/q-1
InChIKeyRWRPFSQKTVGHEX-UHFFFAOYSA-N
XLogP2.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[4-fluoro-3-[(6-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 114674951
[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methanamine
CID 107665501
[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]methanol
CID 107690650
trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 114675062
trifluoro-(4-fluoro-3-methoxyphenyl)boranuide
CID 112694622
potassium trifluoro-[4-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]boranuide
CID 114675043
[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]methanol
CID 79887881
2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79887516
[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-6-methyl-2-pyridinyl]methanamine
CID 79163176
4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-methoxyaniline
CID 58858055
[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086202
3-[(2,5-dimethylpyrazol-3-yl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 79158515

Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide?
The IUPAC name of [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide (CID 114675060) is [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide.
What is the SMILES notation for [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide?
The canonical SMILES for [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide is Cc1cc(COc2cc([B-](F)(F)F)ccc2F)n(C)n1.
What is the InChIKey of [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide?
The InChIKey is RWRPFSQKTVGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF4N2O/c1-8-5-10(19(2)18-8)7-20-12-6-9(13(15,16)17)3-4-11(12)14/h3-6H,7H2,1-2H3/q-1.
What are the key properties of [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide?
[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide has a molecular weight of 287.05 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide is sourced from PubChem (CID 114675060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).