1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene

C15H12F3NO4 — CID 578174

IUPAC1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1cccc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12F3NO4/c1-22-12-4-2-3-10(7-12)9-23-14-6-5-11(15(16,17)18)8-13(14)19(20)21/h2-8H,9H2,1H3
InChIKeyZAKDFJPZFUEUFS-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.20
Rot. Bonds5

About 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene

1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 578174) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene
PubChem CID578174
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1cccc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12F3NO4/c1-22-12-4-2-3-10(7-12)9-23-14-6-5-11(15(16,17)18)8-13(14)19(20)21/h2-8H,9H2,1H3
InChIKeyZAKDFJPZFUEUFS-UHFFFAOYSA-N
XLogP4.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene (CID 578174) is 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene is COc1cccc(COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is ZAKDFJPZFUEUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c1-22-12-4-2-3-10(7-12)9-23-14-6-5-11(15(16,17)18)8-13(14)19(20)21/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene?
1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 327.26 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methoxy]-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 578174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).