2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride

C9H3Cl3F3N3O4 — CID 139900925

IUPAC2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C(\Cl)C(Cl)Cl
InChIInChI=1S/C9H3Cl3F3N3O4/c10-7(11)8(12)16-6-4(17(19)20)1-3(9(13,14)15)2-5(6)18(21)22/h1-2,7H/b16-8-
InChIKeyIOYZKONRMPTCLD-PXNMLYILSA-N
MW380.49 g/mol
LogP4.59
Rot. Bonds4

About 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride

2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride (PubChem CID 139900925) has the molecular formula C9H3Cl3F3N3O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride.

Molecular Properties

Compound Name2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
PubChem CID139900925
Molecular FormulaC9H3Cl3F3N3O4
Molecular Weight380.49 g/mol
Exact Mass378.91
IUPAC Name2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C(\Cl)C(Cl)Cl
InChIInChI=1S/C9H3Cl3F3N3O4/c10-7(11)8(12)16-6-4(17(19)20)1-3(9(13,14)15)2-5(6)18(21)22/h1-2,7H/b16-8-
InChIKeyIOYZKONRMPTCLD-PXNMLYILSA-N
XLogP4.59
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.59
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'}

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Related Compounds

3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
CID 139900916
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidamide
CID 15906760
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
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-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-nitro-4-(trifluoromethyl)benzoic acid
CID 642096

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride?
The IUPAC name of 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride (CID 139900925) is 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride.
What is the SMILES notation for 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride?
The canonical SMILES for 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C(\Cl)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride?
The InChIKey is IOYZKONRMPTCLD-PXNMLYILSA-N. The full InChI is InChI=1S/C9H3Cl3F3N3O4/c10-7(11)8(12)16-6-4(17(19)20)1-3(9(13,14)15)2-5(6)18(21)22/h1-2,7H/b16-8-.
What are the key properties of 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride?
2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride has a molecular weight of 380.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride is sourced from PubChem (CID 139900925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).