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

C11H12FN3O2S — CID 126576255

IUPAC3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O2S/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
InChIKeyOVWTZBQMNUEYMX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds5

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

3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (PubChem CID 126576255) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
PubChem CID126576255
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C11H12FN3O2S/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
InChIKeyOVWTZBQMNUEYMX-UHFFFAOYSA-N
XLogP2.30
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The IUPAC name of 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (CID 126576255) is 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is Nc1cccc(SCF)c1COc1ccn(O)n1.
What is the InChIKey of 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The InChIKey is OVWTZBQMNUEYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/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-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline has a molecular weight of 269.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is sourced from PubChem (CID 126576255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).