3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline

C11H12FN3O3 — CID 126579522

IUPAC3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(OCF)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O3/c12-7-18-10-3-1-2-9(13)8(10)6-17-11-4-5-15(16)14-11/h1-5,16H,6-7,13H2
InChIKeyCTJOHVUEHMXPJG-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.59
Rot. Bonds5

About 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline

3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (PubChem CID 126579522) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
PubChem CID126579522
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(OCF)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O3/c12-7-18-10-3-1-2-9(13)8(10)6-17-11-4-5-15(16)14-11/h1-5,16H,6-7,13H2
InChIKeyCTJOHVUEHMXPJG-UHFFFAOYSA-N
XLogP1.59
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-fluoro-2-(2-methoxyethoxy)phenyl]-1H-pyrazole
CID 22031289
5-(2-ethoxy-4-fluorophenyl)-1H-pyrazole
CID 58898710
3-(Fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126576181
3-[[2-(Fluoromethoxy)-6-iodophenyl]methoxy]-1-hydroxypyrazole
CID 126576250
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-N-methylaniline
CID 126579154
[3-Fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl] cyanate
CID 126579162
3-[[2-(Fluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579178
2-[(1-Hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethyl)aniline
CID 126579182
1-Hydroxy-3-[[2-nitro-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
CID 126579314
3-(Difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579332
3-[[2-(Difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579461
3-(Difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579523

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The IUPAC name of 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (CID 126579522) is 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is Nc1cccc(OCF)c1COc1ccn(O)n1.
What is the InChIKey of 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The InChIKey is CTJOHVUEHMXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c12-7-18-10-3-1-2-9(13)8(10)6-17-11-4-5-15(16)14-11/h1-5,16H,6-7,13H2.
What are the key properties of 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline has a molecular weight of 253.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is sourced from PubChem (CID 126579522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).