3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol

C16H11Br3F3NO2 — CID 135588655

IUPAC3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2Br)c1O
InChIInChI=1S/C16H11Br3F3NO2/c1-2-25-13-6-11(18)14(19)9(15(13)24)7-23-12-5-8(16(20,21)22)3-4-10(12)17/h3-7,24H,2H2,1H3/b23-7+
InChIKeyVNVIVOJAIDGYEC-HCGXMYGOSA-N
MW545.98 g/mol
LogP6.85
Rot. Bonds4

About 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol

3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol (PubChem CID 135588655) has the molecular formula C16H11Br3F3NO2 and a molecular weight of 545.98 g/mol. Its IUPAC name is 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol
PubChem CID135588655
Molecular FormulaC16H11Br3F3NO2
Molecular Weight545.98 g/mol
Exact Mass542.83
IUPAC Name3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2Br)c1O
InChIInChI=1S/C16H11Br3F3NO2/c1-2-25-13-6-11(18)14(19)9(15(13)24)7-23-12-5-8(16(20,21)22)3-4-10(12)17/h3-7,24H,2H2,1H3/b23-7+
InChIKeyVNVIVOJAIDGYEC-HCGXMYGOSA-N
XLogP6.85
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-6-ethoxy-2-[(2-hydroxy-5-methylphenyl)iminomethyl]phenol
CID 5024698
3,4-dibromo-2-[(3,5-dibromo-4-hydroxyphenyl)iminomethyl]-6-ethoxyphenol
CID 4630823
3,4-dibromo-6-ethoxy-2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 4110397
3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol
CID 3984239
N-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 4518563
N-[(Z)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135891670
3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3097141
N-[4-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]phenyl]-3-methylbenzamide
CID 3100006
N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 139301914
2-ethoxy-6-[[2-(2-phenylphenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136676394
3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol
CID 1379409
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080251

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol?
The IUPAC name of 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol (CID 135588655) is 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol is CCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2Br)c1O.
What is the InChIKey of 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol?
The InChIKey is VNVIVOJAIDGYEC-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H11Br3F3NO2/c1-2-25-13-6-11(18)14(19)9(15(13)24)7-23-12-5-8(16(20,21)22)3-4-10(12)17/h3-7,24H,2H2,1H3/b23-7+.
What are the key properties of 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol?
3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol has a molecular weight of 545.98 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[[2-bromo-5-(trifluoromethyl)phenyl]iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 135588655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).