2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

C16H11Br2ClF3N3O2 — CID 136592113

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H11Br2ClF3N3O2/c17-11-3-8(4-12(18)15(11)27)6-24-25-14(26)7-23-9-1-2-13(19)10(5-9)16(20,21)22/h1-6,23,27H,7H2,(H,25,26)
InChIKeyDUDQYOJUXPRIJE-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.15
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136592113) has the molecular formula C16H11Br2ClF3N3O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136592113
Molecular FormulaC16H11Br2ClF3N3O2
Molecular Weight529.54 g/mol
Exact Mass526.89
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H11Br2ClF3N3O2/c17-11-3-8(4-12(18)15(11)27)6-24-25-14(26)7-23-9-1-2-13(19)10(5-9)16(20,21)22/h1-6,23,27H,7H2,(H,25,26)
InChIKeyDUDQYOJUXPRIJE-UHFFFAOYSA-N
XLogP5.15
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (CID 136592113) is 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DUDQYOJUXPRIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClF3N3O2/c17-11-3-8(4-12(18)15(11)27)6-24-25-14(26)7-23-9-1-2-13(19)10(5-9)16(20,21)22/h1-6,23,27H,7H2,(H,25,26).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 529.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136592113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).