2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide

C10H4BrF7N4O4 — CID 22617167

IUPAC2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
SMILESN/C(=N\c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(Br)C(F)(F)F
InChIInChI=1S/C10H4BrF7N4O4/c11-8(12,10(16,17)18)7(19)20-6-4(21(23)24)1-3(9(13,14)15)2-5(6)22(25)26/h1-2H,(H2,19,20)
InChIKeyLXTFAVPWUXSGEU-UHFFFAOYSA-N
MW457.06 g/mol
LogP4.13
Rot. Bonds4

About 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide

2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide (PubChem CID 22617167) has the molecular formula C10H4BrF7N4O4 and a molecular weight of 457.06 g/mol. Its IUPAC name is 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide.

Molecular Properties

Compound Name2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
PubChem CID22617167
Molecular FormulaC10H4BrF7N4O4
Molecular Weight457.06 g/mol
Exact Mass455.93
IUPAC Name2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
SMILESN/C(=N\c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(Br)C(F)(F)F
InChIInChI=1S/C10H4BrF7N4O4/c11-8(12,10(16,17)18)7(19)20-6-4(21(23)24)1-3(9(13,14)15)2-5(6)22(25)26/h1-2H,(H2,19,20)
InChIKeyLXTFAVPWUXSGEU-UHFFFAOYSA-N
XLogP4.13
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 54.13
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

2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidamide
CID 15906760
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-difluoro-2-methylsulfanylethanimidamide
CID 22617146
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-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 150256780
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine
CID 12033743
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide?
The IUPAC name of 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide (CID 22617167) is 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide.
What is the SMILES notation for 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide?
The canonical SMILES for 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide is N/C(=N\c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C(F)(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide?
The InChIKey is LXTFAVPWUXSGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF7N4O4/c11-8(12,10(16,17)18)7(19)20-6-4(21(23)24)1-3(9(13,14)15)2-5(6)22(25)26/h1-2H,(H2,19,20).
What are the key properties of 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide?
2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide has a molecular weight of 457.06 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide is sourced from PubChem (CID 22617167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).