2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

C12H10F4N4O — CID 107117555

IUPAC2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(Cn2cc(C(F)(F)F)cn2)c1F
InChIInChI=1S/C12H10F4N4O/c13-10-7(2-1-3-9(10)11(17)19-21)5-20-6-8(4-18-20)12(14,15)16/h1-4,6,21H,5H2,(H2,17,19)
InChIKeyIDYJJLSRUKDRQV-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.18
Rot. Bonds3

About 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 107117555) has the molecular formula C12H10F4N4O and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID107117555
Molecular FormulaC12H10F4N4O
Molecular Weight302.23 g/mol
Exact Mass302.08
IUPAC Name2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(Cn2cc(C(F)(F)F)cn2)c1F
InChIInChI=1S/C12H10F4N4O/c13-10-7(2-1-3-9(10)11(17)19-21)5-20-6-8(4-18-20)12(14,15)16/h1-4,6,21H,5H2,(H2,17,19)
InChIKeyIDYJJLSRUKDRQV-UHFFFAOYSA-N
XLogP2.18
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[(4-iodopyrazol-1-yl)methyl]benzenecarboximidamide
CID 77039474
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
N'-hydroxy-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913338
2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107116369
2-fluoro-N'-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118364
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
2-fluoro-N'-hydroxy-3-(1,3-oxazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107118432
3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107463393
2-fluoro-N'-hydroxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 107117509
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide (CID 107117555) is 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is N/C(=N/O)c1cccc(Cn2cc(C(F)(F)F)cn2)c1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is IDYJJLSRUKDRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4O/c13-10-7(2-1-3-9(10)11(17)19-21)5-20-6-8(4-18-20)12(14,15)16/h1-4,6,21H,5H2,(H2,17,19).
What are the key properties of 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 302.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 107117555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).