4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol

C14H8BrF3N2O3 — CID 139084775

IUPAC4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF3N2O3/c15-9-1-4-13(21)8(5-9)7-19-12-3-2-10(20(22)23)6-11(12)14(16,17)18/h1-7,21H/b19-7+
InChIKeyOEHOQCZQUFVKGS-FBCYGCLPSA-N
MW389.13 g/mol
LogP4.83
Rot. Bonds3

About 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol

4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 139084775) has the molecular formula C14H8BrF3N2O3 and a molecular weight of 389.13 g/mol. Its IUPAC name is 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID139084775
Molecular FormulaC14H8BrF3N2O3
Molecular Weight389.13 g/mol
Exact Mass387.97
IUPAC Name4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF3N2O3/c15-9-1-4-13(21)8(5-9)7-19-12-3-2-10(20(22)23)6-11(12)14(16,17)18/h1-7,21H/b19-7+
InChIKeyOEHOQCZQUFVKGS-FBCYGCLPSA-N
XLogP4.83
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-{(E)-[(2-fluorophenyl)imino]methyl}phenol
CID 710140
2-Bromo-4-[({3-nitro-2-methylphenyl}imino)methyl]phenol
CID 831223
4-bromo-2-[(E)-(phenylimino)methyl]phenol
CID 305088
2-{[(4-Nitrophenyl)imino]methyl}phenol
CID 264934
4-Bromo-2-(O-tolylimino-methyl)-phenol
CID 271522
2-Bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenol
CID 335185
4-Nitro-2-((4-trifluoromethyl-phenylimino)-methyl)-phenol
CID 3607669
2-{(1E)-2-[3-(trifluoromethyl)phenyl]-2-azavinyl}-4-nitrophenol
CID 4421484
2,4-Dibromo-6-[(Z)-{[3-(trifluoromethyl)phenyl]imino}methyl]phenol
CID 4566143
4-Nitro-2-[[2-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 155262231
4-Bromo-2-({[3-(trifluoromethyl)phenyl]imino}methyl)phenol
CID 305092
4-bromo-2-{(E)-[(2-fluoro-5-nitrophenyl)imino]methyl}phenol
CID 707848

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 139084775) is 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol is O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is OEHOQCZQUFVKGS-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H8BrF3N2O3/c15-9-1-4-13(21)8(5-9)7-19-12-3-2-10(20(22)23)6-11(12)14(16,17)18/h1-7,21H/b19-7+.
What are the key properties of 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol?
4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 389.13 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-nitro-2-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 139084775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).