2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide

C9H5Cl4F3N2O — CID 169366658

IUPAC2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C9H5Cl4F3N2O/c10-2-5(17)18-8-3(11)1-4(6(12)7(8)13)19-9(14,15)16/h1H,2H2,(H2,17,18)
InChIKeyJPHIBQCVESECAY-UHFFFAOYSA-N
MW355.96 g/mol
LogP4.77
Rot. Bonds3

About 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide

2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide (PubChem CID 169366658) has the molecular formula C9H5Cl4F3N2O and a molecular weight of 355.96 g/mol. Its IUPAC name is 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide
PubChem CID169366658
Molecular FormulaC9H5Cl4F3N2O
Molecular Weight355.96 g/mol
Exact Mass353.91
IUPAC Name2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C9H5Cl4F3N2O/c10-2-5(17)18-8-3(11)1-4(6(12)7(8)13)19-9(14,15)16/h1H,2H2,(H2,17,18)
InChIKeyJPHIBQCVESECAY-UHFFFAOYSA-N
XLogP4.77
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide (CID 169366658) is 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide is N/C(CCl)=N/c1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide?
The InChIKey is JPHIBQCVESECAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl4F3N2O/c10-2-5(17)18-8-3(11)1-4(6(12)7(8)13)19-9(14,15)16/h1H,2H2,(H2,17,18).
What are the key properties of 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide?
2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide has a molecular weight of 355.96 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169366658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).