4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol

C14H8BrF3N2O3 — CID 3506097

IUPAC4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C14H8BrF3N2O3/c15-10-4-8(13(21)12(6-10)20(22)23)7-19-11-3-1-2-9(5-11)14(16,17)18/h1-7,21H/b19-7+
InChIKeyHIQWGZORAPFCRP-FBCYGCLPSA-N
MW389.13 g/mol
LogP4.83
Rot. Bonds3

About 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol

4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 3506097) has the molecular formula C14H8BrF3N2O3 and a molecular weight of 389.13 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID3506097
Molecular FormulaC14H8BrF3N2O3
Molecular Weight389.13 g/mol
Exact Mass387.97
IUPAC Name4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C14H8BrF3N2O3/c15-10-4-8(13(21)12(6-10)20(22)23)7-19-11-3-1-2-9(5-11)14(16,17)18/h1-7,21H/b19-7+
InChIKeyHIQWGZORAPFCRP-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

N-(5-Bromo-2-hydroxybenzylidene)-2-hydroxyaniline
CID 352427
2-allyl-3-[[(E)-(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135635749
2,4-Dibromo-6-{(E)-[(2-hydroxy-5-nitrophenyl)imino]methyl}phenol
CID 4020983
Phenol, 2-(4-fluorophenyliminomethyl)-6-nitro-
CID 554585
2-Bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenol
CID 335185
2,4-Dibromo-6-[(Z)-{[3-(trifluoromethyl)phenyl]imino}methyl]phenol
CID 4566143
4-Bromo-2-({[3-(trifluoromethyl)phenyl]imino}methyl)phenol
CID 305092
4-Bromo-2-nitro-6-(trifluoromethyl)phenol
CID 125462139
4-bromo-2-{(E)-[(2-fluoro-5-nitrophenyl)imino]methyl}phenol
CID 707848
5-Bromo-2-hydroxy-3-nitro-benzaldehyde O-methyl-oxime
CID 136110927
4-Bromo-2-[[2-fluoro-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 162658092
2-[(E)-[(4-Bromo-3-nitrophenyl)methylidene]amino]-4-methylphenol
CID 4067765

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 3506097) is 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol is O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is HIQWGZORAPFCRP-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H8BrF3N2O3/c15-10-4-8(13(21)12(6-10)20(22)23)7-19-11-3-1-2-9(5-11)14(16,17)18/h1-7,21H/b19-7+.
What are the key properties of 4-bromo-2-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
4-bromo-2-nitro-6-[[3-(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-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3506097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).