4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide

C18H14Cl2F3N3O2 — CID 90737016

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C(N)=NO
InChIInChI=1S/C18H14Cl2F3N3O2/c1-9-4-10(2-3-14(9)16(24)25-27)15-8-17(28-26-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-8,26-27H,1H3,(H2,24,25)
InChIKeyGGXXSFSKJHAZRF-UHFFFAOYSA-N
MW432.23 g/mol
LogP4.73
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide (PubChem CID 90737016) has the molecular formula C18H14Cl2F3N3O2 and a molecular weight of 432.23 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
PubChem CID90737016
Molecular FormulaC18H14Cl2F3N3O2
Molecular Weight432.23 g/mol
Exact Mass431.04
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C(N)=NO
InChIInChI=1S/C18H14Cl2F3N3O2/c1-9-4-10(2-3-14(9)16(24)25-27)15-8-17(28-26-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-8,26-27H,1H3,(H2,24,25)
InChIKeyGGXXSFSKJHAZRF-UHFFFAOYSA-N
XLogP4.73
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.73
H-Bond Donors ≤ 53
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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N'-prop-2-ynoxybenzenecarboximidamide
CID 25229686
3-[4-(Aminomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydro-isoxazole
CID 44628234
3-(4-Chloromethyl-3-methyl-phenyl)-5-(3,5-dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazole
CID 53371510
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-benzylamine
CID 67356224
1-{4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-methylphenyl}methanamine
CID 68516375
4-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-N-prop-2-ynyloxy-benzamidine
CID 74409405
4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-N'-methoxy-2,N,N-trimethyl-benzamidine
CID 86658522
3-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-benzylamine hydrochloride
CID 86673644
[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 86673645
3-[5-(3,5-dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-N-hydroxy-benzamidine
CID 86673646
3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-hydroxybenzenecarboximidamide
CID 87327409
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide
CID 87402196

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide (CID 90737016) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1C(N)=NO.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
The InChIKey is GGXXSFSKJHAZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O2/c1-9-4-10(2-3-14(9)16(24)25-27)15-8-17(28-26-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-8,26-27H,1H3,(H2,24,25).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide has a molecular weight of 432.23 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N'-hydroxy-2-methylbenzenecarboximidamide is sourced from PubChem (CID 90737016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).