2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene

C14H9F3N2O5 — CID 2799044

IUPAC2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N2O5/c1-8-2-4-10(5-3-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyBORNVCQKFZECLM-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.62
Rot. Bonds4

About 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene

2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 2799044) has the molecular formula C14H9F3N2O5 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID2799044
Molecular FormulaC14H9F3N2O5
Molecular Weight342.23 g/mol
Exact Mass342.05
IUPAC Name2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N2O5/c1-8-2-4-10(5-3-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyBORNVCQKFZECLM-UHFFFAOYSA-N
XLogP4.62
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene (CID 2799044) is 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene is Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is BORNVCQKFZECLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5/c1-8-2-4-10(5-3-8)24-13-11(18(20)21)6-9(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3.
What are the key properties of 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 342.23 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 2799044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).