1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol

C18H11F3N2O3 — CID 4131004

IUPAC1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)12-6-7-15(16(9-12)23(25)26)22-10-14-13-4-2-1-3-11(13)5-8-17(14)24/h1-10,24H/b22-10+
InChIKeyBKMZCSAVWHJBJW-LSHDLFTRSA-N
MW360.29 g/mol
LogP5.22
Rot. Bonds3

About 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol

1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol (PubChem CID 4131004) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol
PubChem CID4131004
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Name1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)12-6-7-15(16(9-12)23(25)26)22-10-14-13-4-2-1-3-11(13)5-8-17(14)24/h1-10,24H/b22-10+
InChIKeyBKMZCSAVWHJBJW-LSHDLFTRSA-N
XLogP5.22
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.22
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 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol (CID 4131004) is 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol?
The InChIKey is BKMZCSAVWHJBJW-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c19-18(20,21)12-6-7-15(16(9-12)23(25)26)22-10-14-13-4-2-1-3-11(13)5-8-17(14)24/h1-10,24H/b22-10+.
What are the key properties of 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol?
1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol has a molecular weight of 360.29 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 4131004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).