N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

C12H16F3N3O2 — CID 106789337

IUPACN'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILESCOc1cc(CN(C)CC(F)(F)F)ccc1/C(N)=N/O
InChIInChI=1S/C12H16F3N3O2/c1-18(7-12(13,14)15)6-8-3-4-9(11(16)17-19)10(5-8)20-2/h3-5,19H,6-7H2,1-2H3,(H2,16,17)
InChIKeyPGYBANFMFCNAEA-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.78
Rot. Bonds5

About N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (PubChem CID 106789337) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
PubChem CID106789337
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILESCOc1cc(CN(C)CC(F)(F)F)ccc1/C(N)=N/O
InChIInChI=1S/C12H16F3N3O2/c1-18(7-12(13,14)15)6-8-3-4-9(11(16)17-19)10(5-8)20-2/h3-5,19H,6-7H2,1-2H3,(H2,16,17)
InChIKeyPGYBANFMFCNAEA-UHFFFAOYSA-N
XLogP1.78
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.78
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-4-[[2-hydroxypropyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106789378
4-[[2-ethoxyethyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789872
4-[[cyclobutylmethyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789379
4-[[cyclobutyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790084
N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 106790455
N'-hydroxy-2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 106789335
N'-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338672
4-[(3-fluorophenyl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791844
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
4-[[cyclopropyl(2-methoxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789360
N'-hydroxy-2-methoxy-4-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 106790372
N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 106790281

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (CID 106789337) is N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is COc1cc(CN(C)CC(F)(F)F)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is PGYBANFMFCNAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-18(7-12(13,14)15)6-8-3-4-9(11(16)17-19)10(5-8)20-2/h3-5,19H,6-7H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 291.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106789337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).