1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene

C10H8F3NO3 — CID 118269554

IUPAC1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
SMILESC=Cc1cccc(OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-2-7-4-3-5-8(9(7)14(15)16)17-6-10(11,12)13/h2-5H,1,6H2
InChIKeyOGBAJORKABYKOV-UHFFFAOYSA-N
MW247.17 g/mol
LogP3.18
Rot. Bonds4

About 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene

1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene (PubChem CID 118269554) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
PubChem CID118269554
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
SMILESC=Cc1cccc(OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO3/c1-2-7-4-3-5-8(9(7)14(15)16)17-6-10(11,12)13/h2-5H,1,6H2
InChIKeyOGBAJORKABYKOV-UHFFFAOYSA-N
XLogP3.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.18
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-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene (CID 118269554) is 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene is C=Cc1cccc(OCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is OGBAJORKABYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-2-7-4-3-5-8(9(7)14(15)16)17-6-10(11,12)13/h2-5H,1,6H2.
What are the key properties of 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene?
1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 247.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-nitro-3-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 118269554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).