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

C11H12FN3O2 — CID 126576181

IUPAC3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O2/c12-6-8-2-1-3-10(13)9(8)7-17-11-4-5-15(16)14-11/h1-5,16H,6-7,13H2
InChIKeyOEQDNVLFOPBTIT-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.75
Rot. Bonds4

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

3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (PubChem CID 126576181) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
PubChem CID126576181
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(CF)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O2/c12-6-8-2-1-3-10(13)9(8)7-17-11-4-5-15(16)14-11/h1-5,16H,6-7,13H2
InChIKeyOEQDNVLFOPBTIT-UHFFFAOYSA-N
XLogP1.75
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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]aniline?
The IUPAC name of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (CID 126576181) is 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is Nc1cccc(CF)c1COc1ccn(O)n1.
What is the InChIKey of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The InChIKey is OEQDNVLFOPBTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c12-6-8-2-1-3-10(13)9(8)7-17-11-4-5-15(16)14-11/h1-5,16H,6-7,13H2.
What are the key properties of 3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
3-(fluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline has a molecular weight of 237.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 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]aniline is sourced from PubChem (CID 126576181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).