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

C12H13ClFN3 — CID 142827742

IUPACN-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN3/c1-8(17(3)9(2)16-7-15)12-10(13)5-4-6-11(12)14/h4-6,8H,1-3H3/b16-9+
InChIKeyKZRBZVIBUCYUAQ-CXUHLZMHSA-N
MW253.71 g/mol
LogP3.37
Rot. Bonds2

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

N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide (PubChem CID 142827742) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide.

Molecular Properties

Compound NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
PubChem CID142827742
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN3/c1-8(17(3)9(2)16-7-15)12-10(13)5-4-6-11(12)14/h4-6,8H,1-3H3/b16-9+
InChIKeyKZRBZVIBUCYUAQ-CXUHLZMHSA-N
XLogP3.37
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.37
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-methylethanimidamide?
The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide (CID 142827742) is N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide.
What is the SMILES notation for N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide?
The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide is C/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-methylethanimidamide?
The InChIKey is KZRBZVIBUCYUAQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8(17(3)9(2)16-7-15)12-10(13)5-4-6-11(12)14/h4-6,8H,1-3H3/b16-9+.
What are the key properties of N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide?
N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide has a molecular weight of 253.71 g/mol, XLogP of 3.37, 2 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-methylethanimidamide is sourced from PubChem (CID 142827742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).