N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine

C26H19F3N2O3 — CID 126214973

IUPACN-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine
SMILESCc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)c(C)c1
InChIInChI=1S/C26H19F3N2O3/c1-16-7-10-22(17(2)13-16)30-15-21-20-6-4-3-5-18(20)8-11-24(21)34-25-12-9-19(26(27,28)29)14-23(25)31(32)33/h3-15H,1-2H3/b30-15+
InChIKeyDERMNOYWJXMISD-FJEPWZHXSA-N
MW464.44 g/mol
LogP7.93
Rot. Bonds5

About N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine

N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine (PubChem CID 126214973) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine
PubChem CID126214973
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC NameN-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine
SMILESCc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)c(C)c1
InChIInChI=1S/C26H19F3N2O3/c1-16-7-10-22(17(2)13-16)30-15-21-20-6-4-3-5-18(20)8-11-24(21)34-25-12-9-19(26(27,28)29)14-23(25)31(32)33/h3-15H,1-2H3/b30-15+
InChIKeyDERMNOYWJXMISD-FJEPWZHXSA-N
XLogP7.93
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 57.93
H-Bond Donors ≤ 50
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 N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine?
The IUPAC name of N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine (CID 126214973) is N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine is Cc1ccc(/N=C/c2c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc3ccccc23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine?
The InChIKey is DERMNOYWJXMISD-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c1-16-7-10-22(17(2)13-16)30-15-21-20-6-4-3-5-18(20)8-11-24(21)34-25-12-9-19(26(27,28)29)14-23(25)31(32)33/h3-15H,1-2H3/b30-15+.
What are the key properties of N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine?
N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine has a molecular weight of 464.44 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]methanimine is sourced from PubChem (CID 126214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).