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

C11H11F2N3O2S — CID 126579329

IUPAC3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H11F2N3O2S/c12-11(13)19-9-3-1-2-8(14)7(9)6-18-10-4-5-16(17)15-10/h1-5,11,17H,6,14H2
InChIKeyKIXRWMAMFPUGST-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.60
Rot. Bonds5

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

3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (PubChem CID 126579329) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
PubChem CID126579329
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H11F2N3O2S/c12-11(13)19-9-3-1-2-8(14)7(9)6-18-10-4-5-16(17)15-10/h1-5,11,17H,6,14H2
InChIKeyKIXRWMAMFPUGST-UHFFFAOYSA-N
XLogP2.60
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.60
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-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The IUPAC name of 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (CID 126579329) is 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is Nc1cccc(SC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The InChIKey is KIXRWMAMFPUGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c12-11(13)19-9-3-1-2-8(14)7(9)6-18-10-4-5-16(17)15-10/h1-5,11,17H,6,14H2.
What are the key properties of 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline has a molecular weight of 287.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is sourced from PubChem (CID 126579329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).