N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide

C13H17F3N2O3 — CID 106790455

IUPACN'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
SMILESCOc1cc(COCCCC(F)(F)F)ccc1/C(N)=N/O
InChIInChI=1S/C13H17F3N2O3/c1-20-11-7-9(3-4-10(11)12(17)18-19)8-21-6-2-5-13(14,15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H2,17,18)
InChIKeyJRZPIGDTDVSGIS-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.65
Rot. Bonds7

About N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide

N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide (PubChem CID 106790455) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
PubChem CID106790455
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC NameN'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
SMILESCOc1cc(COCCCC(F)(F)F)ccc1/C(N)=N/O
InChIInChI=1S/C13H17F3N2O3/c1-20-11-7-9(3-4-10(11)12(17)18-19)8-21-6-2-5-13(14,15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H2,17,18)
InChIKeyJRZPIGDTDVSGIS-UHFFFAOYSA-N
XLogP2.65
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
N'-hydroxy-2-methoxy-4-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 106790372
4-(heptoxymethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790332
N'-hydroxy-2-methoxy-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 106790281
2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788543
N'-hydroxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 82788437
2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 106791383
N'-hydroxy-2-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106789337
N'-hydroxy-2-methoxy-4-(oxan-4-ylmethoxymethyl)benzenecarboximidamide
CID 106790406
N'-hydroxy-2-methoxy-5-(4-methylpentoxymethyl)benzenecarboximidamide
CID 77066162
4-[[cyclobutyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790084
4-[[2-ethoxyethyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789872

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide (CID 106790455) is N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide is COc1cc(COCCCC(F)(F)F)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
The InChIKey is JRZPIGDTDVSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-20-11-7-9(3-4-10(11)12(17)18-19)8-21-6-2-5-13(14,15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H2,17,18).
What are the key properties of N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide?
N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide has a molecular weight of 306.28 g/mol, XLogP of 2.65, 7 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-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 106790455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).