2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline

C11H12FN3 — CID 105457262

IUPAC2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(Cc2cccc(F)c2N)cn1
InChIInChI=1S/C11H12FN3/c1-15-7-8(6-14-15)5-9-3-2-4-10(12)11(9)13/h2-4,6-7H,5,13H2,1H3
InChIKeyMTGLPRIXAXPQQR-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.73
Rot. Bonds2

About 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline

2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 105457262) has the molecular formula C11H12FN3 and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID105457262
Molecular FormulaC11H12FN3
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(Cc2cccc(F)c2N)cn1
InChIInChI=1S/C11H12FN3/c1-15-7-8(6-14-15)5-9-3-2-4-10(12)11(9)13/h2-4,6-7H,5,13H2,1H3
InChIKeyMTGLPRIXAXPQQR-UHFFFAOYSA-N
XLogP1.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.73
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-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline (CID 105457262) is 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(Cc2cccc(F)c2N)cn1.
What is the InChIKey of 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is MTGLPRIXAXPQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3/c1-15-7-8(6-14-15)5-9-3-2-4-10(12)11(9)13/h2-4,6-7H,5,13H2,1H3.
What are the key properties of 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline?
2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 205.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 105457262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).