2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide

C11H10Cl2F3N3O2 — CID 150256780

IUPAC2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
SMILESCC/N=C(\N)C(Cl)(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl2F3N3O2/c1-2-18-9(17)10(12,13)7-4-3-6(11(14,15)16)5-8(7)19(20)21/h3-5H,2H2,1H3,(H2,17,18)
InChIKeyGASMBXXXCNQFLF-UHFFFAOYSA-N
MW344.12 g/mol
LogP3.62
Rot. Bonds4

About 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide

2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 150256780) has the molecular formula C11H10Cl2F3N3O2 and a molecular weight of 344.12 g/mol. Its IUPAC name is 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID150256780
Molecular FormulaC11H10Cl2F3N3O2
Molecular Weight344.12 g/mol
Exact Mass343.01
IUPAC Name2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide
SMILESCC/N=C(\N)C(Cl)(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl2F3N3O2/c1-2-18-9(17)10(12,13)7-4-3-6(11(14,15)16)5-8(7)19(20)21/h3-5H,2H2,1H3,(H2,17,18)
InChIKeyGASMBXXXCNQFLF-UHFFFAOYSA-N
XLogP3.62
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
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
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide (CID 150256780) is 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide is CC/N=C(\N)C(Cl)(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is GASMBXXXCNQFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3N3O2/c1-2-18-9(17)10(12,13)7-4-3-6(11(14,15)16)5-8(7)19(20)21/h3-5H,2H2,1H3,(H2,17,18).
What are the key properties of 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide?
2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 344.12 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N'-ethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 150256780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).