N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide

C13H15ClFN3 — CID 10264989

IUPACN-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3/c1-4-12(17-8-16)18(3)9(2)13-10(14)6-5-7-11(13)15/h5-7,9H,4H2,1-3H3/b17-12+
InChIKeySOXBWYGDYSYIRB-SFQUDFHCSA-N
MW267.74 g/mol
LogP3.76
Rot. Bonds3

About N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide

N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide (PubChem CID 10264989) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide.

Molecular Properties

Compound NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
PubChem CID10264989
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1c(F)cccc1Cl
InChIInChI=1S/C13H15ClFN3/c1-4-12(17-8-16)18(3)9(2)13-10(14)6-5-7-11(13)15/h5-7,9H,4H2,1-3H3/b17-12+
InChIKeySOXBWYGDYSYIRB-SFQUDFHCSA-N
XLogP3.76
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide (CID 10264989) is N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide.
What is the SMILES notation for N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide is CC/C(=N\C#N)N(C)C(C)c1c(F)cccc1Cl.
What is the InChIKey of N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
The InChIKey is SOXBWYGDYSYIRB-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-4-12(17-8-16)18(3)9(2)13-10(14)6-5-7-11(13)15/h5-7,9H,4H2,1-3H3/b17-12+.
What are the key properties of N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide?
N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide has a molecular weight of 267.74 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide is sourced from PubChem (CID 10264989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).