2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline

C13H16FN3 — CID 107602961

IUPAC2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
SMILESCc1nn(C(C)C)cc1-c1cccc(F)c1N
InChIInChI=1S/C13H16FN3/c1-8(2)17-7-11(9(3)16-17)10-5-4-6-12(14)13(10)15/h4-8H,15H2,1-3H3
InChIKeyAHKHXJQRBVWMIS-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.16
Rot. Bonds2

About 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline

2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline (PubChem CID 107602961) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
PubChem CID107602961
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
SMILESCc1nn(C(C)C)cc1-c1cccc(F)c1N
InChIInChI=1S/C13H16FN3/c1-8(2)17-7-11(9(3)16-17)10-5-4-6-12(14)13(10)15/h4-8H,15H2,1-3H3
InChIKeyAHKHXJQRBVWMIS-UHFFFAOYSA-N
XLogP3.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline?
The IUPAC name of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline (CID 107602961) is 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline.
What is the SMILES notation for 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline?
The canonical SMILES for 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline is Cc1nn(C(C)C)cc1-c1cccc(F)c1N.
What is the InChIKey of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline?
The InChIKey is AHKHXJQRBVWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-8(2)17-7-11(9(3)16-17)10-5-4-6-12(14)13(10)15/h4-8H,15H2,1-3H3.
What are the key properties of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline?
2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline has a molecular weight of 233.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline is sourced from PubChem (CID 107602961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).