3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

C13H15F2N3OS — CID 64772814

IUPAC3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCC(C)n1ccc(CS(=O)c2c(F)cc(N)cc2F)n1
InChIInChI=1S/C13H15F2N3OS/c1-8(2)18-4-3-10(17-18)7-20(19)13-11(14)5-9(16)6-12(13)15/h3-6,8H,7,16H2,1-2H3
InChIKeyDXRBWDZCMHFPAO-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.63
Rot. Bonds4

About 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 64772814) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID64772814
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCC(C)n1ccc(CS(=O)c2c(F)cc(N)cc2F)n1
InChIInChI=1S/C13H15F2N3OS/c1-8(2)18-4-3-10(17-18)7-20(19)13-11(14)5-9(16)6-12(13)15/h3-6,8H,7,16H2,1-2H3
InChIKeyDXRBWDZCMHFPAO-UHFFFAOYSA-N
XLogP2.63
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.63
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 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (CID 64772814) is 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is CC(C)n1ccc(CS(=O)c2c(F)cc(N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is DXRBWDZCMHFPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-8(2)18-4-3-10(17-18)7-20(19)13-11(14)5-9(16)6-12(13)15/h3-6,8H,7,16H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 299.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 64772814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).