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

C11H11F2N3O2 — CID 126579523

IUPAC3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H11F2N3O2/c12-11(13)7-2-1-3-9(14)8(7)6-18-10-4-5-16(17)15-10/h1-5,11,17H,6,14H2
InChIKeyCWVPABOSRDSDJQ-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.22
Rot. Bonds4

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

3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (PubChem CID 126579523) has the molecular formula C11H11F2N3O2 and a molecular weight of 255.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
PubChem CID126579523
Molecular FormulaC11H11F2N3O2
Molecular Weight255.22 g/mol
Exact Mass255.08
IUPAC Name3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H11F2N3O2/c12-11(13)7-2-1-3-9(14)8(7)6-18-10-4-5-16(17)15-10/h1-5,11,17H,6,14H2
InChIKeyCWVPABOSRDSDJQ-UHFFFAOYSA-N
XLogP2.22
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.22
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-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The IUPAC name of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (CID 126579523) is 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is Nc1cccc(C(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The InChIKey is CWVPABOSRDSDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2/c12-11(13)7-2-1-3-9(14)8(7)6-18-10-4-5-16(17)15-10/h1-5,11,17H,6,14H2.
What are the key properties of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline has a molecular weight of 255.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is sourced from PubChem (CID 126579523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).