N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide

C13H16FN3 — CID 142827741

IUPACN'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1ccc(C)cc1F
InChIInChI=1S/C13H16FN3/c1-9-5-6-12(13(14)7-9)10(2)17(4)11(3)16-8-15/h5-7,10H,1-4H3/b16-11+
InChIKeyVZTJQMFDGCGJBT-LFIBNONCSA-N
MW233.29 g/mol
LogP3.03
Rot. Bonds2

About N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide

N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide (PubChem CID 142827741) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide.

Molecular Properties

Compound NameN'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide
PubChem CID142827741
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC NameN'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1ccc(C)cc1F
InChIInChI=1S/C13H16FN3/c1-9-5-6-12(13(14)7-9)10(2)17(4)11(3)16-8-15/h5-7,10H,1-4H3/b16-11+
InChIKeyVZTJQMFDGCGJBT-LFIBNONCSA-N
XLogP3.03
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.03
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'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide?
The IUPAC name of N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide (CID 142827741) is N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide.
What is the SMILES notation for N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide?
The canonical SMILES for N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide is C/C(=N\C#N)N(C)C(C)c1ccc(C)cc1F.
What is the InChIKey of N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide?
The InChIKey is VZTJQMFDGCGJBT-LFIBNONCSA-N. The full InChI is InChI=1S/C13H16FN3/c1-9-5-6-12(13(14)7-9)10(2)17(4)11(3)16-8-15/h5-7,10H,1-4H3/b16-11+.
What are the key properties of N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide?
N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide has a molecular weight of 233.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-[1-(2-fluoro-4-methylphenyl)ethyl]-N-methylethanimidamide is sourced from PubChem (CID 142827741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).