N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine

C13H10F3N3O4 — CID 12033743

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=C1C=CCCC1
InChIInChI=1S/C13H10F3N3O4/c14-13(15,16)8-6-10(18(20)21)12(11(7-8)19(22)23)17-9-4-2-1-3-5-9/h2,4,6-7H,1,3,5H2
InChIKeyIVWOHYGOMMASCI-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.33
Rot. Bonds3

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine (PubChem CID 12033743) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine
PubChem CID12033743
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=C1C=CCCC1
InChIInChI=1S/C13H10F3N3O4/c14-13(15,16)8-6-10(18(20)21)12(11(7-8)19(22)23)17-9-4-2-1-3-5-9/h2,4,6-7H,1,3,5H2
InChIKeyIVWOHYGOMMASCI-UHFFFAOYSA-N
XLogP4.33
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 139900925
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
CID 139900916
2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
CID 22617167
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
CID 22617146
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidamide
CID 15906760
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine (CID 12033743) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=C1C=CCCC1.
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine?
The InChIKey is IVWOHYGOMMASCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c14-13(15,16)8-6-10(18(20)21)12(11(7-8)19(22)23)17-9-4-2-1-3-5-9/h2,4,6-7H,1,3,5H2.
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine has a molecular weight of 329.23 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine is sourced from PubChem (CID 12033743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).