2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide

C9H4Br2F4N4O4 — CID 15906757

IUPAC2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
SMILESN/C(=N/c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(Br)Br
InChIInChI=1S/C9H4Br2F4N4O4/c10-8(11,12)7(16)17-6-4(18(20)21)1-3(9(13,14)15)2-5(6)19(22)23/h1-2H,(H2,16,17)
InChIKeyQVVGLJBWJBGEOY-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.92
Rot. Bonds4

About 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide

2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide (PubChem CID 15906757) has the molecular formula C9H4Br2F4N4O4 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide.

Molecular Properties

Compound Name2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
PubChem CID15906757
Molecular FormulaC9H4Br2F4N4O4
Molecular Weight467.96 g/mol
Exact Mass465.85
IUPAC Name2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
SMILESN/C(=N/c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(Br)Br
InChIInChI=1S/C9H4Br2F4N4O4/c10-8(11,12)7(16)17-6-4(18(20)21)1-3(9(13,14)15)2-5(6)19(22)23/h1-2H,(H2,16,17)
InChIKeyQVVGLJBWJBGEOY-UHFFFAOYSA-N
XLogP3.92
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
CID 22617167
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
CID 22617146
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidamide
CID 15906760
3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
CID 139900916
2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 139900925
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 150256780
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
The IUPAC name of 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide (CID 15906757) is 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide.
What is the SMILES notation for 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
The canonical SMILES for 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide is N/C(=N/c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(Br)Br.
What is the InChIKey of 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
The InChIKey is QVVGLJBWJBGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F4N4O4/c10-8(11,12)7(16)17-6-4(18(20)21)1-3(9(13,14)15)2-5(6)19(22)23/h1-2H,(H2,16,17).
What are the key properties of 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide has a molecular weight of 467.96 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide is sourced from PubChem (CID 15906757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).