4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide

C17H16Cl2FN3O — CID 2805417

IUPAC4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide
SMILESCN(C)/C=N/C(=NOCc1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2FN3O/c1-23(2)11-21-17(12-6-8-13(18)9-7-12)22-24-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3/b21-11+,22-17?
InChIKeyXGIYMKFRLFPLRV-HGNWFRPISA-N
MW368.24 g/mol
LogP4.60
Rot. Bonds5

About 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide

4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide (PubChem CID 2805417) has the molecular formula C17H16Cl2FN3O and a molecular weight of 368.24 g/mol. Its IUPAC name is 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide
PubChem CID2805417
Molecular FormulaC17H16Cl2FN3O
Molecular Weight368.24 g/mol
Exact Mass367.07
IUPAC Name4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide
SMILESCN(C)/C=N/C(=NOCc1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2FN3O/c1-23(2)11-21-17(12-6-8-13(18)9-7-12)22-24-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3/b21-11+,22-17?
InChIKeyXGIYMKFRLFPLRV-HGNWFRPISA-N
XLogP4.60
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide (CID 2805417) is 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide is CN(C)/C=N/C(=NOCc1c(F)cccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide?
The InChIKey is XGIYMKFRLFPLRV-HGNWFRPISA-N. The full InChI is InChI=1S/C17H16Cl2FN3O/c1-23(2)11-21-17(12-6-8-13(18)9-7-12)22-24-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3/b21-11+,22-17?.
What are the key properties of 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide?
4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide has a molecular weight of 368.24 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide is sourced from PubChem (CID 2805417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).