1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole

C13H11F3N2O3 — CID 141178903

IUPAC1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole
SMILESO=[N+]([O-])c1cc(OCCn2cccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)10-7-11(18(19)20)9-12(8-10)21-6-5-17-3-1-2-4-17/h1-4,7-9H,5-6H2
InChIKeyMZAPBUISXFRCTN-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole

1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole (PubChem CID 141178903) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole.

Molecular Properties

Compound Name1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole
PubChem CID141178903
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole
SMILESO=[N+]([O-])c1cc(OCCn2cccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)10-7-11(18(19)20)9-12(8-10)21-6-5-17-3-1-2-4-17/h1-4,7-9H,5-6H2
InChIKeyMZAPBUISXFRCTN-UHFFFAOYSA-N
XLogP3.49
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.49
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-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole?
The IUPAC name of 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole (CID 141178903) is 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole.
What is the SMILES notation for 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole?
The canonical SMILES for 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole is O=[N+]([O-])c1cc(OCCn2cccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole?
The InChIKey is MZAPBUISXFRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)10-7-11(18(19)20)9-12(8-10)21-6-5-17-3-1-2-4-17/h1-4,7-9H,5-6H2.
What are the key properties of 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole?
1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole has a molecular weight of 300.24 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole is sourced from PubChem (CID 141178903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).