hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride

C16H18ClF3N4O3 — CID 159004753

IUPAChydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride
SMILESCc1ccc(C(N)=NO)cc1.Cl.NO.[C-]#[N+]c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H4F3NO.C8H10N2O.ClH.H3NO/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;1-6-2-4-7(5-3-6)8(9)10-11;;1-2/h2-5H;2-5,11H,1H3,(H2,9,10);1H;2H,1H2
InChIKeyUUZDXSAARPBJBY-UHFFFAOYSA-N
MW406.79 g/mol
LogP3.98
Rot. Bonds2

About hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride

hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride (PubChem CID 159004753) has the molecular formula C16H18ClF3N4O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride
PubChem CID159004753
Molecular FormulaC16H18ClF3N4O3
Molecular Weight406.79 g/mol
Exact Mass406.10
IUPAC Namehydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride
SMILESCc1ccc(C(N)=NO)cc1.Cl.NO.[C-]#[N+]c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H4F3NO.C8H10N2O.ClH.H3NO/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;1-6-2-4-7(5-3-6)8(9)10-11;;1-2/h2-5H;2-5,11H,1H3,(H2,9,10);1H;2H,1H2
InChIKeyUUZDXSAARPBJBY-UHFFFAOYSA-N
XLogP3.98
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine
CID 172973820
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
N'-hydroxy-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 43128315
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
N'-hydroxy-2-methyl-5-[4-(trifluoromethoxy)phenyl]furan-3-carboximidamide
CID 126969772
hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
CID 172959722
hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
CID 172956734
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
cobalt;pentakis(1-isocyano-4-methylbenzene)
CID 6396157
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
N'-hydroxy-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenecarboximidamide
CID 149151725
2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159991899

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride?
The IUPAC name of hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride (CID 159004753) is hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride.
What is the SMILES notation for hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride?
The canonical SMILES for hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride is Cc1ccc(C(N)=NO)cc1.Cl.NO.[C-]#[N+]c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride?
The InChIKey is UUZDXSAARPBJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO.C8H10N2O.ClH.H3NO/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;1-6-2-4-7(5-3-6)8(9)10-11;;1-2/h2-5H;2-5,11H,1H3,(H2,9,10);1H;2H,1H2.
What are the key properties of hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride?
hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride has a molecular weight of 406.79 g/mol, XLogP of 3.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;N'-hydroxy-4-methylbenzenecarboximidamide;1-isocyano-4-(trifluoromethoxy)benzene;hydrochloride is sourced from PubChem (CID 159004753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).