2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide

C40H28F8N4O6 — CID 159296928

IUPAC2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide
SMILESNC(=NO)c1cc(OC(F)(F)F)cc(-c2ccc(O)cc2)c1-c1cc(F)cc(F)c1.NC(=NO)c1cc(OC(F)(F)F)cc(-c2ccc(O)cc2)c1-c1ccccc1
InChIInChI=1S/C20H13F5N2O3.C20H15F3N2O3/c21-12-5-11(6-13(22)7-12)18-16(10-1-3-14(28)4-2-10)8-15(30-20(23,24)25)9-17(18)19(26)27-29;21-20(22,23)28-15-10-16(12-6-8-14(26)9-7-12)18(13-4-2-1-3-5-13)17(11-15)19(24)25-27/h1-9,28-29H,(H2,26,27);1-11,26-27H,(H2,24,25)
InChIKeyLAVMRMDGVHJYIK-UHFFFAOYSA-N
MW812.67 g/mol
LogP9.72
Rot. Bonds8

About 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide

2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 159296928) has the molecular formula C40H28F8N4O6 and a molecular weight of 812.67 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide
PubChem CID159296928
Molecular FormulaC40H28F8N4O6
Molecular Weight812.67 g/mol
Exact Mass812.19
IUPAC Name2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide
SMILESNC(=NO)c1cc(OC(F)(F)F)cc(-c2ccc(O)cc2)c1-c1cc(F)cc(F)c1.NC(=NO)c1cc(OC(F)(F)F)cc(-c2ccc(O)cc2)c1-c1ccccc1
InChIInChI=1S/C20H13F5N2O3.C20H15F3N2O3/c21-12-5-11(6-13(22)7-12)18-16(10-1-3-14(28)4-2-10)8-15(30-20(23,24)25)9-17(18)19(26)27-29;21-20(22,23)28-15-10-16(12-6-8-14(26)9-7-12)18(13-4-2-1-3-5-13)17(11-15)19(24)25-27/h1-9,28-29H,(H2,26,27);1-11,26-27H,(H2,24,25)
InChIKeyLAVMRMDGVHJYIK-UHFFFAOYSA-N
XLogP9.72
TPSA176.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.67
LogP ≤ 59.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide (CID 159296928) is 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide is NC(=NO)c1cc(OC(F)(F)F)cc(-c2ccc(O)cc2)c1-c1cc(F)cc(F)c1.NC(=NO)c1cc(OC(F)(F)F)cc(-c2ccc(O)cc2)c1-c1ccccc1.
What is the InChIKey of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is LAVMRMDGVHJYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O3.C20H15F3N2O3/c21-12-5-11(6-13(22)7-12)18-16(10-1-3-14(28)4-2-10)8-15(30-20(23,24)25)9-17(18)19(26)27-29;21-20(22,23)28-15-10-16(12-6-8-14(26)9-7-12)18(13-4-2-1-3-5-13)17(11-15)19(24)25-27/h1-9,28-29H,(H2,26,27);1-11,26-27H,(H2,24,25).
What are the key properties of 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide?
2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 812.67 g/mol, XLogP of 9.72, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N'-hydroxy-3-(4-hydroxyphenyl)-5-(trifluoromethoxy)benzenecarboximidamide;N'-hydroxy-3-(4-hydroxyphenyl)-2-phenyl-5-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 159296928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).