2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol

C14H8ClF3N2O3 — CID 628164

IUPAC2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C14H8ClF3N2O3/c15-11-3-1-9(14(16,17)18)6-12(11)19-7-8-5-10(20(22)23)2-4-13(8)21/h1-7,21H/b19-7+
InChIKeyKSNOXRWZSAYZRU-FBCYGCLPSA-N
MW344.68 g/mol
LogP4.72
Rot. Bonds3

About 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol

2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 628164) has the molecular formula C14H8ClF3N2O3 and a molecular weight of 344.68 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
PubChem CID628164
Molecular FormulaC14H8ClF3N2O3
Molecular Weight344.68 g/mol
Exact Mass344.02
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C14H8ClF3N2O3/c15-11-3-1-9(14(16,17)18)6-12(11)19-7-8-5-10(20(22)23)2-4-13(8)21/h1-7,21H/b19-7+
InChIKeyKSNOXRWZSAYZRU-FBCYGCLPSA-N
XLogP4.72
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol (CID 628164) is 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is KSNOXRWZSAYZRU-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H8ClF3N2O3/c15-11-3-1-9(14(16,17)18)6-12(11)19-7-8-5-10(20(22)23)2-4-13(8)21/h1-7,21H/b19-7+.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 344.68 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 628164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).