1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene

C13H5F8NO2 — CID 175559107

IUPAC1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C(c2cccc(C(F)(F)F)c2)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C13H5F8NO2/c14-8-7(5-2-1-3-6(4-5)13(19,20)21)12(18,22(23)24)11(17)10(16)9(8)15/h1-4,11H
InChIKeySVKVNFLFDMQABM-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.83
Rot. Bonds2

About 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene

1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene (PubChem CID 175559107) has the molecular formula C13H5F8NO2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
PubChem CID175559107
Molecular FormulaC13H5F8NO2
Molecular Weight359.17 g/mol
Exact Mass359.02
IUPAC Name1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C(c2cccc(C(F)(F)F)c2)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C13H5F8NO2/c14-8-7(5-2-1-3-6(4-5)13(19,20)21)12(18,22(23)24)11(17)10(16)9(8)15/h1-4,11H
InChIKeySVKVNFLFDMQABM-UHFFFAOYSA-N
XLogP4.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
The IUPAC name of 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene (CID 175559107) is 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
The canonical SMILES for 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene is O=[N+]([O-])C1(F)C(c2cccc(C(F)(F)F)c2)=C(F)C(F)=C(F)C1F.
What is the InChIKey of 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
The InChIKey is SVKVNFLFDMQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F8NO2/c14-8-7(5-2-1-3-6(4-5)13(19,20)21)12(18,22(23)24)11(17)10(16)9(8)15/h1-4,11H.
What are the key properties of 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene has a molecular weight of 359.17 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6-pentafluoro-5-nitro-4-[3-(trifluoromethyl)phenyl]cyclohexa-1,3-diene is sourced from PubChem (CID 175559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).