2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline

C13H14F3N3O — CID 171391053

IUPAC2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
SMILESCC(C)n1cc(-c2ccc(OC(F)(F)F)cc2N)cn1
InChIInChI=1S/C13H14F3N3O/c1-8(2)19-7-9(6-18-19)11-4-3-10(5-12(11)17)20-13(14,15)16/h3-8H,17H2,1-2H3
InChIKeyJNJYDVDAGRQUDC-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.61
Rot. Bonds3

About 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline

2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline (PubChem CID 171391053) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
PubChem CID171391053
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
SMILESCC(C)n1cc(-c2ccc(OC(F)(F)F)cc2N)cn1
InChIInChI=1S/C13H14F3N3O/c1-8(2)19-7-9(6-18-19)11-4-3-10(5-12(11)17)20-13(14,15)16/h3-8H,17H2,1-2H3
InChIKeyJNJYDVDAGRQUDC-UHFFFAOYSA-N
XLogP3.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline (CID 171391053) is 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline is CC(C)n1cc(-c2ccc(OC(F)(F)F)cc2N)cn1.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
The InChIKey is JNJYDVDAGRQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8(2)19-7-9(6-18-19)11-4-3-10(5-12(11)17)20-13(14,15)16/h3-8H,17H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline has a molecular weight of 285.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 171391053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).