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

C12H16F3N3O2 — CID 61298660

IUPACN'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide
SMILESCN(CCOc1ccc(C(N)=NO)cc1)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-18(8-12(13,14)15)6-7-20-10-4-2-9(3-5-10)11(16)17-19/h2-5,19H,6-8H2,1H3,(H2,16,17)
InChIKeyLROMSKKCNNLNOB-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.65
Rot. Bonds6

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

N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide (PubChem CID 61298660) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide
PubChem CID61298660
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide
SMILESCN(CCOc1ccc(C(N)=NO)cc1)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-18(8-12(13,14)15)6-7-20-10-4-2-9(3-5-10)11(16)17-19/h2-5,19H,6-8H2,1H3,(H2,16,17)
InChIKeyLROMSKKCNNLNOB-UHFFFAOYSA-N
XLogP1.65
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.65
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-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695
N'-hydroxy-4-[2-[methyl(pentan-3-yl)amino]ethoxy]benzenecarboximidamide
CID 61301180
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-[2-[cyclopentyl(methyl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299834
4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine
CID 172973820
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 82939708
N'-hydroxy-4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 115985964
4-[2-(dimethylamino)-2-methylpropoxy]-N'-hydroxybenzenecarboximidamide
CID 79679480
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide (CID 61298660) is N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide is CN(CCOc1ccc(C(N)=NO)cc1)CC(F)(F)F.
What is the InChIKey of N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide?
The InChIKey is LROMSKKCNNLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-18(8-12(13,14)15)6-7-20-10-4-2-9(3-5-10)11(16)17-19/h2-5,19H,6-8H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide has a molecular weight of 291.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 61298660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).