(4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate

C14H7F3N2O6 — CID 129010628

IUPAC(4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H7F3N2O6/c15-14(16,17)12-7-9(19(23)24)3-6-11(12)13(20)25-10-4-1-8(2-5-10)18(21)22/h1-7H
InChIKeySGGIWPDKKFTXKF-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.74
Rot. Bonds4

About (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate

(4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate (PubChem CID 129010628) has the molecular formula C14H7F3N2O6 and a molecular weight of 356.21 g/mol. Its IUPAC name is (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate
PubChem CID129010628
Molecular FormulaC14H7F3N2O6
Molecular Weight356.21 g/mol
Exact Mass356.03
IUPAC Name(4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H7F3N2O6/c15-14(16,17)12-7-9(19(23)24)3-6-11(12)13(20)25-10-4-1-8(2-5-10)18(21)22/h1-7H
InChIKeySGGIWPDKKFTXKF-UHFFFAOYSA-N
XLogP3.74
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.74
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate?
The IUPAC name of (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate (CID 129010628) is (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate?
The canonical SMILES for (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate?
The InChIKey is SGGIWPDKKFTXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O6/c15-14(16,17)12-7-9(19(23)24)3-6-11(12)13(20)25-10-4-1-8(2-5-10)18(21)22/h1-7H.
What are the key properties of (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate?
(4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate has a molecular weight of 356.21 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-nitro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 129010628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).