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

C15H11F3N2O4 — CID 791760

IUPAC2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C15H11F3N2O4/c1-24-13-7-12(20(22)23)5-9(14(13)21)8-19-11-4-2-3-10(6-11)15(16,17)18/h2-8,21H,1H3/b19-8+
InChIKeySYIQMGDHEPNSMZ-UFWORHAWSA-N
MW340.26 g/mol
LogP4.08
Rot. Bonds4

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

2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 791760) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID791760
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC Name2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C15H11F3N2O4/c1-24-13-7-12(20(22)23)5-9(14(13)21)8-19-11-4-2-3-10(6-11)15(16,17)18/h2-8,21H,1H3/b19-8+
InChIKeySYIQMGDHEPNSMZ-UFWORHAWSA-N
XLogP4.08
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 791760) is 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol is COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is SYIQMGDHEPNSMZ-UFWORHAWSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c1-24-13-7-12(20(22)23)5-9(14(13)21)8-19-11-4-2-3-10(6-11)15(16,17)18/h2-8,21H,1H3/b19-8+.
What are the key properties of 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol?
2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 340.26 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[[3-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 791760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).