2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide

C12H17ClFN3O — CID 76927760

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
SMILESCCCN(CC(N)=NO)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFN3O/c1-2-6-17(8-12(15)16-18)7-9-10(13)4-3-5-11(9)14/h3-5,18H,2,6-8H2,1H3,(H2,15,16)
InChIKeyJXCCMFXRKADVRR-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.44
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide

2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide (PubChem CID 76927760) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
PubChem CID76927760
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
SMILESCCCN(CC(N)=NO)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFN3O/c1-2-6-17(8-12(15)16-18)7-9-10(13)4-3-5-11(9)14/h3-5,18H,2,6-8H2,1H3,(H2,15,16)
InChIKeyJXCCMFXRKADVRR-UHFFFAOYSA-N
XLogP2.44
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide (CID 76927760) is 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide is CCCN(CC(N)=NO)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
The InChIKey is JXCCMFXRKADVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-2-6-17(8-12(15)16-18)7-9-10(13)4-3-5-11(9)14/h3-5,18H,2,6-8H2,1H3,(H2,15,16).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide has a molecular weight of 273.74 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76927760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).