2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide

C9H6Cl2F3IN2O — CID 169369383

IUPAC2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1c(Cl)cc(OC(F)(F)F)cc1I
InChIInChI=1S/C9H6Cl2F3IN2O/c10-3-7(16)17-8-5(11)1-4(2-6(8)15)18-9(12,13)14/h1-2H,3H2,(H2,16,17)
InChIKeyUGJZNHBXKOXXQK-UHFFFAOYSA-N
MW412.96 g/mol
LogP4.07
Rot. Bonds3

About 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide

2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide (PubChem CID 169369383) has the molecular formula C9H6Cl2F3IN2O and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide
PubChem CID169369383
Molecular FormulaC9H6Cl2F3IN2O
Molecular Weight412.96 g/mol
Exact Mass411.89
IUPAC Name2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1c(Cl)cc(OC(F)(F)F)cc1I
InChIInChI=1S/C9H6Cl2F3IN2O/c10-3-7(16)17-8-5(11)1-4(2-6(8)15)18-9(12,13)14/h1-2H,3H2,(H2,16,17)
InChIKeyUGJZNHBXKOXXQK-UHFFFAOYSA-N
XLogP4.07
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide (CID 169369383) is 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide is N/C(CCl)=N/c1c(Cl)cc(OC(F)(F)F)cc1I.
What is the InChIKey of 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide?
The InChIKey is UGJZNHBXKOXXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3IN2O/c10-3-7(16)17-8-5(11)1-4(2-6(8)15)18-9(12,13)14/h1-2H,3H2,(H2,16,17).
What are the key properties of 2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide?
2-chloro-N'-[2-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide has a molecular weight of 412.96 g/mol, XLogP of 4.07, 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-chloro-6-iodo-4-(trifluoromethoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169369383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).