2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

C12H10F4N4 — CID 107118062

IUPAC2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccc(C(F)(F)F)n2)c1F
InChIInChI=1S/C12H10F4N4/c13-10-7(2-1-3-8(10)11(17)18)6-20-5-4-9(19-20)12(14,15)16/h1-5H,6H2,(H3,17,18)
InChIKeyLHQYDIUPEGZOJK-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.37
Rot. Bonds3

About 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 107118062) has the molecular formula C12H10F4N4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID107118062
Molecular FormulaC12H10F4N4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccc(C(F)(F)F)n2)c1F
InChIInChI=1S/C12H10F4N4/c13-10-7(2-1-3-8(10)11(17)18)6-20-5-4-9(19-20)12(14,15)16/h1-5H,6H2,(H3,17,18)
InChIKeyLHQYDIUPEGZOJK-UHFFFAOYSA-N
XLogP2.37
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (CID 107118062) is 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cn2ccc(C(F)(F)F)n2)c1F.
What is the InChIKey of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is LHQYDIUPEGZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4/c13-10-7(2-1-3-8(10)11(17)18)6-20-5-4-9(19-20)12(14,15)16/h1-5H,6H2,(H3,17,18).
What are the key properties of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 286.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 107118062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).