1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

C16H14F3NO3 — CID 2798985

IUPAC1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H14F3NO3/c1-3-11-4-6-13(8-10(11)2)23-15-7-5-12(16(17,18)19)9-14(15)20(21)22/h4-9H,3H2,1-2H3
InChIKeyOHRDUIFXBOYYFQ-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.28
Rot. Bonds4

About 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2798985) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2798985
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H14F3NO3/c1-3-11-4-6-13(8-10(11)2)23-15-7-5-12(16(17,18)19)9-14(15)20(21)22/h4-9H,3H2,1-2H3
InChIKeyOHRDUIFXBOYYFQ-UHFFFAOYSA-N
XLogP5.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 2798985) is 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is OHRDUIFXBOYYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-3-11-4-6-13(8-10(11)2)23-15-7-5-12(16(17,18)19)9-14(15)20(21)22/h4-9H,3H2,1-2H3.
What are the key properties of 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 325.29 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2798985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).