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

C9H4Cl2F4N4O4 — CID 22617187

IUPAC2,2-dichloro-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)(Cl)Cl
InChIInChI=1S/C9H4Cl2F4N4O4/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)
InChIKeyMCSBXDPDWAZDJD-UHFFFAOYSA-N
MW379.05 g/mol
LogP3.61
Rot. Bonds4

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

2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide (PubChem CID 22617187) has the molecular formula C9H4Cl2F4N4O4 and a molecular weight of 379.05 g/mol. Its IUPAC name is 2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide.

Molecular Properties

Compound Name2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
PubChem CID22617187
Molecular FormulaC9H4Cl2F4N4O4
Molecular Weight379.05 g/mol
Exact Mass377.95
IUPAC Name2,2-dichloro-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)(Cl)Cl
InChIInChI=1S/C9H4Cl2F4N4O4/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)
InChIKeyMCSBXDPDWAZDJD-UHFFFAOYSA-N
XLogP3.61
TPSA124.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 53.61
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-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
2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 139900925
3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
CID 139900916
2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 150256780
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
CID 154163490
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
The IUPAC name of 2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide (CID 22617187) is 2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide.
What is the SMILES notation for 2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
The canonical SMILES for 2,2-dichloro-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)(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
The InChIKey is MCSBXDPDWAZDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F4N4O4/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-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide?
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide has a molecular weight of 379.05 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 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]-2-fluoroethanimidamide is sourced from PubChem (CID 22617187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).