benzyl 3-nitro-5-(trifluoromethyl)benzoate

C15H10F3NO4 — CID 53419211

IUPACbenzyl 3-nitro-5-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO4/c16-15(17,18)12-6-11(7-13(8-12)19(21)22)14(20)23-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyPMJPSWLTTYGWAR-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.97
Rot. Bonds4

About benzyl 3-nitro-5-(trifluoromethyl)benzoate

benzyl 3-nitro-5-(trifluoromethyl)benzoate (PubChem CID 53419211) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is benzyl 3-nitro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 3-nitro-5-(trifluoromethyl)benzoate
PubChem CID53419211
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Namebenzyl 3-nitro-5-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO4/c16-15(17,18)12-6-11(7-13(8-12)19(21)22)14(20)23-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyPMJPSWLTTYGWAR-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.97
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 benzyl 3-nitro-5-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 3-nitro-5-(trifluoromethyl)benzoate (CID 53419211) is benzyl 3-nitro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 3-nitro-5-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 3-nitro-5-(trifluoromethyl)benzoate is O=C(OCc1ccccc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of benzyl 3-nitro-5-(trifluoromethyl)benzoate?
The InChIKey is PMJPSWLTTYGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c16-15(17,18)12-6-11(7-13(8-12)19(21)22)14(20)23-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of benzyl 3-nitro-5-(trifluoromethyl)benzoate?
benzyl 3-nitro-5-(trifluoromethyl)benzoate has a molecular weight of 325.24 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-nitro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 53419211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).