2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene

C7H4F3NO2 — CID 142190783

IUPAC2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=C(F)C=C(F)C(F)=CC1
InChIInChI=1S/C7H4F3NO2/c8-4-1-2-7(11(12)13)6(10)3-5(4)9/h1,3H,2H2
InChIKeyCDLJSFGZNSDNPR-UHFFFAOYSA-N
MW191.11 g/mol
LogP2.55
Rot. Bonds1

About 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene

2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene (PubChem CID 142190783) has the molecular formula C7H4F3NO2 and a molecular weight of 191.11 g/mol. Its IUPAC name is 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene
PubChem CID142190783
Molecular FormulaC7H4F3NO2
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=C(F)C=C(F)C(F)=CC1
InChIInChI=1S/C7H4F3NO2/c8-4-1-2-7(11(12)13)6(10)3-5(4)9/h1,3H,2H2
InChIKeyCDLJSFGZNSDNPR-UHFFFAOYSA-N
XLogP2.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 52.55
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 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene (CID 142190783) is 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene is O=[N+]([O-])C1=C(F)C=C(F)C(F)=CC1.
What is the InChIKey of 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene?
The InChIKey is CDLJSFGZNSDNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2/c8-4-1-2-7(11(12)13)6(10)3-5(4)9/h1,3H,2H2.
What are the key properties of 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene?
2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene has a molecular weight of 191.11 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-1-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 142190783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).