3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H4Cl2F3NO2 — CID 139643970

IUPAC3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(Cl)C=C(Cl)C(C(F)(F)F)=CC1
InChIInChI=1S/C7H4Cl2F3NO2/c8-5-3-6(9,13(14)15)2-1-4(5)7(10,11)12/h1,3H,2H2
InChIKeyZCOQVJZWESASEA-UHFFFAOYSA-N
MW262.01 g/mol
LogP3.21
Rot. Bonds1

About 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene

3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 139643970) has the molecular formula C7H4Cl2F3NO2 and a molecular weight of 262.01 g/mol. Its IUPAC name is 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID139643970
Molecular FormulaC7H4Cl2F3NO2
Molecular Weight262.01 g/mol
Exact Mass260.96
IUPAC Name3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(Cl)C=C(Cl)C(C(F)(F)F)=CC1
InChIInChI=1S/C7H4Cl2F3NO2/c8-5-3-6(9,13(14)15)2-1-4(5)7(10,11)12/h1,3H,2H2
InChIKeyZCOQVJZWESASEA-UHFFFAOYSA-N
XLogP3.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.01
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216
4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol
CID 70602323
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
CID 154424742
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
CID 171007443

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 139643970) is 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene is O=[N+]([O-])C1(Cl)C=C(Cl)C(C(F)(F)F)=CC1.
What is the InChIKey of 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZCOQVJZWESASEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2F3NO2/c8-5-3-6(9,13(14)15)2-1-4(5)7(10,11)12/h1,3H,2H2.
What are the key properties of 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene?
3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 262.01 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139643970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).