1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene

C9H5F4NO2 — CID 71818106

IUPAC1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])/C=C/c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H5F4NO2/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14(15)16/h1-5H/b4-3+
InChIKeyIJDHUSFWSUVKNW-ONEGZZNKSA-N
MW235.14 g/mol
LogP3.09
Rot. Bonds2

About 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene

1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene (PubChem CID 71818106) has the molecular formula C9H5F4NO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
PubChem CID71818106
Molecular FormulaC9H5F4NO2
Molecular Weight235.14 g/mol
Exact Mass235.03
IUPAC Name1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])/C=C/c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H5F4NO2/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14(15)16/h1-5H/b4-3+
InChIKeyIJDHUSFWSUVKNW-ONEGZZNKSA-N
XLogP3.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene (CID 71818106) is 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene is O=[N+]([O-])/C=C/c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene?
The InChIKey is IJDHUSFWSUVKNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H5F4NO2/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14(15)16/h1-5H/b4-3+.
What are the key properties of 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene?
1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene has a molecular weight of 235.14 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 71818106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).