2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide

C12H17ClFN3O — CID 169368485

IUPAC2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide
SMILESCOCCCNc1cccc(F)c1/N=C(/N)CCl
InChIInChI=1S/C12H17ClFN3O/c1-18-7-3-6-16-10-5-2-4-9(14)12(10)17-11(15)8-13/h2,4-5,16H,3,6-8H2,1H3,(H2,15,17)
InChIKeyJCBQLAQCJYBKPB-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.50
Rot. Bonds7

About 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide

2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide (PubChem CID 169368485) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide
PubChem CID169368485
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide
SMILESCOCCCNc1cccc(F)c1/N=C(/N)CCl
InChIInChI=1S/C12H17ClFN3O/c1-18-7-3-6-16-10-5-2-4-9(14)12(10)17-11(15)8-13/h2,4-5,16H,3,6-8H2,1H3,(H2,15,17)
InChIKeyJCBQLAQCJYBKPB-UHFFFAOYSA-N
XLogP2.50
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide (CID 169368485) is 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide is COCCCNc1cccc(F)c1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide?
The InChIKey is JCBQLAQCJYBKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-18-7-3-6-16-10-5-2-4-9(14)12(10)17-11(15)8-13/h2,4-5,16H,3,6-8H2,1H3,(H2,15,17).
What are the key properties of 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide?
2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide has a molecular weight of 273.74 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-fluoro-6-(3-methoxypropylamino)phenyl]ethanimidamide is sourced from PubChem (CID 169368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).