N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide

C12H11ClF2N4 — CID 59202008

IUPACN-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide
SMILESC/C(=N\C#N)N(CC=C(F)F)Cc1ccc(Cl)cn1
InChIInChI=1S/C12H11ClF2N4/c1-9(18-8-16)19(5-4-12(14)15)7-11-3-2-10(13)6-17-11/h2-4,6H,5,7H2,1H3/b18-9+
InChIKeyIVOAIQXCEKMMLA-GIJQJNRQSA-N
MW284.70 g/mol
LogP3.22
Rot. Bonds4

About N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide

N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide (PubChem CID 59202008) has the molecular formula C12H11ClF2N4 and a molecular weight of 284.70 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide
PubChem CID59202008
Molecular FormulaC12H11ClF2N4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC NameN-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide
SMILESC/C(=N\C#N)N(CC=C(F)F)Cc1ccc(Cl)cn1
InChIInChI=1S/C12H11ClF2N4/c1-9(18-8-16)19(5-4-12(14)15)7-11-3-2-10(13)6-17-11/h2-4,6H,5,7H2,1H3/b18-9+
InChIKeyIVOAIQXCEKMMLA-GIJQJNRQSA-N
XLogP3.22
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide?
The IUPAC name of N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide (CID 59202008) is N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide is C/C(=N\C#N)N(CC=C(F)F)Cc1ccc(Cl)cn1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide?
The InChIKey is IVOAIQXCEKMMLA-GIJQJNRQSA-N. The full InChI is InChI=1S/C12H11ClF2N4/c1-9(18-8-16)19(5-4-12(14)15)7-11-3-2-10(13)6-17-11/h2-4,6H,5,7H2,1H3/b18-9+.
What are the key properties of N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide?
N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide has a molecular weight of 284.70 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)methyl]-N'-cyano-N-(3,3-difluoroprop-2-enyl)ethanimidamide is sourced from PubChem (CID 59202008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).