3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride

C12H10ClFN2O3 — CID 126579310

IUPAC3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C12H10ClFN2O3/c13-12(17)9-3-1-2-8(6-14)10(9)7-19-11-4-5-16(18)15-11/h1-5,18H,6-7H2
InChIKeyJYBKUHAPJTUJLD-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.55
Rot. Bonds5

About 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride

3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (PubChem CID 126579310) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.

Molecular Properties

Compound Name3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
PubChem CID126579310
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
SMILESO=C(Cl)c1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C12H10ClFN2O3/c13-12(17)9-3-1-2-8(6-14)10(9)7-19-11-4-5-16(18)15-11/h1-5,18H,6-7H2
InChIKeyJYBKUHAPJTUJLD-UHFFFAOYSA-N
XLogP2.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The IUPAC name of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride (CID 126579310) is 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride.
What is the SMILES notation for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The canonical SMILES for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is O=C(Cl)c1cccc(CF)c1COc1ccn(O)n1.
What is the InChIKey of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
The InChIKey is JYBKUHAPJTUJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c13-12(17)9-3-1-2-8(6-14)10(9)7-19-11-4-5-16(18)15-11/h1-5,18H,6-7H2.
What are the key properties of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride?
3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride has a molecular weight of 284.67 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride is sourced from PubChem (CID 126579310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).