N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide

C13H18F3N3O2 — CID 76910796

IUPACN'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
SMILESCC(CN(C)Cc1ccc(OC(F)(F)F)cc1)C(N)=NO
InChIInChI=1S/C13H18F3N3O2/c1-9(12(17)18-20)7-19(2)8-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,20H,7-8H2,1-2H3,(H2,17,18)
InChIKeyZWCYKIBYDHMGFD-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.40
Rot. Bonds6

About N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide

N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide (PubChem CID 76910796) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
PubChem CID76910796
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
SMILESCC(CN(C)Cc1ccc(OC(F)(F)F)cc1)C(N)=NO
InChIInChI=1S/C13H18F3N3O2/c1-9(12(17)18-20)7-19(2)8-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,20H,7-8H2,1-2H3,(H2,17,18)
InChIKeyZWCYKIBYDHMGFD-UHFFFAOYSA-N
XLogP2.40
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.40
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-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 77070215
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910782
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549
3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 54992078
N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
CID 79652388
2-methoxy-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 70831051
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
N'-hydroxy-2-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930167
(2R)-1-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-3-pyrazol-1-ylpropan-2-ol
CID 95274456
3-[2-ethylbutyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 82927481
N-methyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-(1-phenylethyl)acetamide
CID 55572578
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide (CID 76910796) is N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide is CC(CN(C)Cc1ccc(OC(F)(F)F)cc1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide?
The InChIKey is ZWCYKIBYDHMGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-9(12(17)18-20)7-19(2)8-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,20H,7-8H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide?
N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide has a molecular weight of 305.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide is sourced from PubChem (CID 76910796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).