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

C11H11F2N3O3 — CID 126579332

IUPAC3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(OC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H11F2N3O3/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
InChIKeyKBCGVXZVWJQFFO-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.88
Rot. Bonds5

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

3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (PubChem CID 126579332) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
PubChem CID126579332
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
SMILESNc1cccc(OC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C11H11F2N3O3/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
InChIKeyKBCGVXZVWJQFFO-UHFFFAOYSA-N
XLogP1.88
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.88
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

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-[[2-(Difluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579461
3-(Fluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579522
3-(Difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline
CID 126579523
2-[(1-Hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)aniline
CID 126579537
1-Hydroxy-3-[[2-iodo-6-(trifluoromethoxy)phenyl]methoxy]pyrazole
CID 126579643

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline (CID 126579332) is 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is Nc1cccc(OC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
The InChIKey is KBCGVXZVWJQFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O3/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-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline?
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline has a molecular weight of 271.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]aniline is sourced from PubChem (CID 126579332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).