1-nitro-4-(2,2,2-trifluoroethoxy)benzene

C8H6F3NO3 — CID 2775769

IUPAC1-nitro-4-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKeyPPYNEIXRXPMHLF-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.54
Rot. Bonds3

About 1-nitro-4-(2,2,2-trifluoroethoxy)benzene

1-nitro-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 2775769) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 1-nitro-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-nitro-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID2775769
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name1-nitro-4-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKeyPPYNEIXRXPMHLF-UHFFFAOYSA-N
XLogP2.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-nitro-4-(2,2,2-trifluoroethoxy)benzene (CID 2775769) is 1-nitro-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-nitro-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-nitro-4-(2,2,2-trifluoroethoxy)benzene is O=[N+]([O-])c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-nitro-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is PPYNEIXRXPMHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2.
What are the key properties of 1-nitro-4-(2,2,2-trifluoroethoxy)benzene?
1-nitro-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 221.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 2775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).