1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene

C14H10F3NO4 — CID 2775271

IUPAC1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO4/c1-21-10-3-5-11(6-4-10)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyWJNPONNEXMSLPF-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene

1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2775271) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2775271
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Name1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO4/c1-21-10-3-5-11(6-4-10)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyWJNPONNEXMSLPF-UHFFFAOYSA-N
XLogP4.41
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.41
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-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 2775271) is 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene is COc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is WJNPONNEXMSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c1-21-10-3-5-11(6-4-10)22-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3.
What are the key properties of 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 313.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2775271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).