N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide

C16H8Br2F6N2O3 — CID 135867740

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8Br2F6N2O3/c17-10-3-7(12(27)11(18)13(10)28)5-25-26-14(29)6-1-8(15(19,20)21)4-9(2-6)16(22,23)24/h1-5,27-28H,(H,26,29)/b25-5+
InChIKeyBHPSZHFOPFVKLN-VVAXDPKNSA-N
MW550.05 g/mol
LogP5.42
Rot. Bonds3

About N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 135867740) has the molecular formula C16H8Br2F6N2O3 and a molecular weight of 550.05 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide
PubChem CID135867740
Molecular FormulaC16H8Br2F6N2O3
Molecular Weight550.05 g/mol
Exact Mass547.88
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H8Br2F6N2O3/c17-10-3-7(12(27)11(18)13(10)28)5-25-26-14(29)6-1-8(15(19,20)21)4-9(2-6)16(22,23)24/h1-5,27-28H,(H,26,29)/b25-5+
InChIKeyBHPSZHFOPFVKLN-VVAXDPKNSA-N
XLogP5.42
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.05
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide (CID 135867740) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BHPSZHFOPFVKLN-VVAXDPKNSA-N. The full InChI is InChI=1S/C16H8Br2F6N2O3/c17-10-3-7(12(27)11(18)13(10)28)5-25-26-14(29)6-1-8(15(19,20)21)4-9(2-6)16(22,23)24/h1-5,27-28H,(H,26,29)/b25-5+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 550.05 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 135867740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).