methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate

C18H17F3N2O5 — CID 70841164

IUPACmethyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate
SMILESCCN(C)c1cc([N+](=O)[O-])c(C(=O)OC)cc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-4-22(2)14-10-13(23(25)26)11(17(24)27-3)9-16(14)28-15-8-6-5-7-12(15)18(19,20)21/h5-10H,4H2,1-3H3
InChIKeyLFGRXIOTFNIRRI-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.65
Rot. Bonds6

About methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate

methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate (PubChem CID 70841164) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate
PubChem CID70841164
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Namemethyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate
SMILESCCN(C)c1cc([N+](=O)[O-])c(C(=O)OC)cc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O5/c1-4-22(2)14-10-13(23(25)26)11(17(24)27-3)9-16(14)28-15-8-6-5-7-12(15)18(19,20)21/h5-10H,4H2,1-3H3
InChIKeyLFGRXIOTFNIRRI-UHFFFAOYSA-N
XLogP4.65
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate (CID 70841164) is methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate is CCN(C)c1cc([N+](=O)[O-])c(C(=O)OC)cc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is LFGRXIOTFNIRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-4-22(2)14-10-13(23(25)26)11(17(24)27-3)9-16(14)28-15-8-6-5-7-12(15)18(19,20)21/h5-10H,4H2,1-3H3.
What are the key properties of methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate?
methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 398.34 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl(methyl)amino]-2-nitro-5-[2-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 70841164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).