N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide

C13H15F2N3 — CID 58601445

IUPACN'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3/c1-4-13(17-8-16)18(3)9(2)10-5-6-11(14)12(15)7-10/h5-7,9H,4H2,1-3H3/b17-13+
InChIKeyBRORNBZJPMKKPZ-GHRIWEEISA-N
MW251.28 g/mol
LogP3.25
Rot. Bonds3

About N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide

N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide (PubChem CID 58601445) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide.

Molecular Properties

Compound NameN'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide
PubChem CID58601445
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide
SMILESCC/C(=N\C#N)N(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3/c1-4-13(17-8-16)18(3)9(2)10-5-6-11(14)12(15)7-10/h5-7,9H,4H2,1-3H3/b17-13+
InChIKeyBRORNBZJPMKKPZ-GHRIWEEISA-N
XLogP3.25
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.25
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-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide?
The IUPAC name of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide (CID 58601445) is N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide.
What is the SMILES notation for N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide?
The canonical SMILES for N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide is CC/C(=N\C#N)N(C)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide?
The InChIKey is BRORNBZJPMKKPZ-GHRIWEEISA-N. The full InChI is InChI=1S/C13H15F2N3/c1-4-13(17-8-16)18(3)9(2)10-5-6-11(14)12(15)7-10/h5-7,9H,4H2,1-3H3/b17-13+.
What are the key properties of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide?
N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide has a molecular weight of 251.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpropanimidamide is sourced from PubChem (CID 58601445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).