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

C16H12Br2F3N3O2 — CID 136628053

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2F3N3O2/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-11-3-1-10(2-4-11)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)
InChIKeyXTMOKROZBYHRMC-UHFFFAOYSA-N
MW495.09 g/mol
LogP4.50
Rot. Bonds5

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

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide (PubChem CID 136628053) has the molecular formula C16H12Br2F3N3O2 and a molecular weight of 495.09 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
PubChem CID136628053
Molecular FormulaC16H12Br2F3N3O2
Molecular Weight495.09 g/mol
Exact Mass492.92
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2F3N3O2/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-11-3-1-10(2-4-11)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)
InChIKeyXTMOKROZBYHRMC-UHFFFAOYSA-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_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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Related Compounds

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide
CID 136653431
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135923685
2-(4-fluoroanilino)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2344438
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 1268496
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135515696
2-(2-chloroanilino)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 136649492
2-(4-tert-butylphenoxy)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135643849
N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6902080
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135659384
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 136758849
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 136852090

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide (CID 136628053) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide is O=C(CNc1ccc(C(F)(F)F)cc1)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide?
The InChIKey is XTMOKROZBYHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F3N3O2/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-11-3-1-10(2-4-11)16(19,20)21/h1-7,22,26H,8H2,(H,24,25).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 136628053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).