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

C14H9F3N2O3 — CID 3607669

IUPAC4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F3N2O3/c15-14(16,17)10-1-3-11(4-2-10)18-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H/b18-8+
InChIKeyHVCKAKWJTGZIIW-QGMBQPNBSA-N
MW310.23 g/mol
LogP4.07
Rot. Bonds3

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

4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol (PubChem CID 3607669) has the molecular formula C14H9F3N2O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol
PubChem CID3607669
Molecular FormulaC14H9F3N2O3
Molecular Weight310.23 g/mol
Exact Mass310.06
IUPAC Name4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F3N2O3/c15-14(16,17)10-1-3-11(4-2-10)18-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H/b18-8+
InChIKeyHVCKAKWJTGZIIW-QGMBQPNBSA-N
XLogP4.07
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.07
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 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol (CID 3607669) is 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
The InChIKey is HVCKAKWJTGZIIW-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H9F3N2O3/c15-14(16,17)10-1-3-11(4-2-10)18-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H/b18-8+.
What are the key properties of 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol?
4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol has a molecular weight of 310.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-(trifluoromethyl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3607669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).