2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline

C12H13F2N3O — CID 116800554

IUPAC2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
SMILESCC(C)n1cc(Oc2cc(F)cc(F)c2N)cn1
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-6-9(5-16-17)18-11-4-8(13)3-10(14)12(11)15/h3-7H,15H2,1-2H3
InChIKeyKYZOONBXEUKCGQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.12
Rot. Bonds3

About 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline

2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline (PubChem CID 116800554) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
PubChem CID116800554
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
SMILESCC(C)n1cc(Oc2cc(F)cc(F)c2N)cn1
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-6-9(5-16-17)18-11-4-8(13)3-10(14)12(11)15/h3-7H,15H2,1-2H3
InChIKeyKYZOONBXEUKCGQ-UHFFFAOYSA-N
XLogP3.12
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 106533565
4,5-dimethoxy-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800610
1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801761
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
3,6-dichloro-4-(1-propan-2-ylpyrazol-4-yl)oxypyridazine
CID 116801133
2-[3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804257
1-[2-fluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]-N-methylethanamine
CID 116801808
2,4-difluoro-6-(4-fluorophenoxy)aniline
CID 113325387
3-(1-propan-2-ylpyrazol-4-yl)oxy-5-(trifluoromethyl)aniline
CID 116800544
N-ethyl-1-[5-fluoro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801803
2-methylsulfonyl-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800626
5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800505

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The IUPAC name of 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline (CID 116800554) is 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline is CC(C)n1cc(Oc2cc(F)cc(F)c2N)cn1.
What is the InChIKey of 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
The InChIKey is KYZOONBXEUKCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7(2)17-6-9(5-16-17)18-11-4-8(13)3-10(14)12(11)15/h3-7H,15H2,1-2H3.
What are the key properties of 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline?
2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline has a molecular weight of 253.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(1-propan-2-ylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 116800554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).