3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride

C10H2BrClF7N3O4 — CID 139900916

IUPAC3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C(\Cl)C(F)(F)C(F)(F)Br
InChIInChI=1S/C10H2BrClF7N3O4/c11-10(18,19)8(13,14)7(12)20-6-4(21(23)24)1-3(9(15,16)17)2-5(6)22(25)26/h1-2H/b20-7-
InChIKeyZZHSLIRQTJDGAV-SCDVKCJHSA-N
MW476.49 g/mol
LogP5.41
Rot. Bonds5

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

3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride (PubChem CID 139900916) has the molecular formula C10H2BrClF7N3O4 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride.

Molecular Properties

Compound Name3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
PubChem CID139900916
Molecular FormulaC10H2BrClF7N3O4
Molecular Weight476.49 g/mol
Exact Mass474.88
IUPAC Name3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C(\Cl)C(F)(F)C(F)(F)Br
InChIInChI=1S/C10H2BrClF7N3O4/c11-10(18,19)8(13,14)7(12)20-6-4(21(23)24)1-3(9(15,16)17)2-5(6)22(25)26/h1-2H/b20-7-
InChIKeyZZHSLIRQTJDGAV-SCDVKCJHSA-N
XLogP5.41
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-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
2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
CID 22617167
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
CID 175469139
CID 175469139
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-imine
CID 12033743
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride?
The IUPAC name of 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride (CID 139900916) is 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride.
What is the SMILES notation for 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride?
The canonical SMILES for 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C(\Cl)C(F)(F)C(F)(F)Br.
What is the InChIKey of 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride?
The InChIKey is ZZHSLIRQTJDGAV-SCDVKCJHSA-N. The full InChI is InChI=1S/C10H2BrClF7N3O4/c11-10(18,19)8(13,14)7(12)20-6-4(21(23)24)1-3(9(15,16)17)2-5(6)22(25)26/h1-2H/b20-7-.
What are the key properties of 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride?
3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride has a molecular weight of 476.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride is sourced from PubChem (CID 139900916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).