N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide

C13H14ClFN2 — CID 90078159

IUPACN-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide
SMILESC=C/N=C(\C)N(C)C(=C)c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2/c1-5-16-10(3)17(4)9(2)13-11(14)7-6-8-12(13)15/h5-8H,1-2H2,3-4H3/b16-10+
InChIKeyCCHRJWCYEDWWPB-MHWRWJLKSA-N
MW252.72 g/mol
LogP3.94
Rot. Bonds3

About N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide

N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide (PubChem CID 90078159) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide.

Molecular Properties

Compound NameN-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide
PubChem CID90078159
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC NameN-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide
SMILESC=C/N=C(\C)N(C)C(=C)c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2/c1-5-16-10(3)17(4)9(2)13-11(14)7-6-8-12(13)15/h5-8H,1-2H2,3-4H3/b16-10+
InChIKeyCCHRJWCYEDWWPB-MHWRWJLKSA-N
XLogP3.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide?
The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide (CID 90078159) is N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide.
What is the SMILES notation for N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide?
The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide is C=C/N=C(\C)N(C)C(=C)c1c(F)cccc1Cl.
What is the InChIKey of N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide?
The InChIKey is CCHRJWCYEDWWPB-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-5-16-10(3)17(4)9(2)13-11(14)7-6-8-12(13)15/h5-8H,1-2H2,3-4H3/b16-10+.
What are the key properties of N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide?
N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide has a molecular weight of 252.72 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-6-fluorophenyl)ethenyl]-N'-ethenyl-N-methylethanimidamide is sourced from PubChem (CID 90078159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).