N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

C16H12Br2F3N3O2 — CID 137129346

IUPACN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H12Br2F3N3O2/c17-11-4-9(15(26)13(18)6-11)7-23-24-14(25)8-22-12-3-1-2-10(5-12)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7-
InChIKeyOAVDLNPQDDGJMS-FINSYCMTSA-N
MW495.09 g/mol
LogP4.50
Rot. Bonds5

About N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 137129346) has the molecular formula C16H12Br2F3N3O2 and a molecular weight of 495.09 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID137129346
Molecular FormulaC16H12Br2F3N3O2
Molecular Weight495.09 g/mol
Exact Mass492.92
IUPAC NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H12Br2F3N3O2/c17-11-4-9(15(26)13(18)6-11)7-23-24-14(25)8-22-12-3-1-2-10(5-12)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7-
InChIKeyOAVDLNPQDDGJMS-FINSYCMTSA-N
XLogP4.50
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.09
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 137129346) is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is O=C(CNc1cccc(C(F)(F)F)c1)N/N=C\c1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is OAVDLNPQDDGJMS-FINSYCMTSA-N. The full InChI is InChI=1S/C16H12Br2F3N3O2/c17-11-4-9(15(26)13(18)6-11)7-23-24-14(25)8-22-12-3-1-2-10(5-12)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7-.
What are the key properties of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 495.09 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 137129346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).