N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide

C11H11ClF2N4 — CID 23658609

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
SMILESC/C(=N\C#N)N(Cc1ccc(Cl)nc1)CC(F)F
InChIInChI=1S/C11H11ClF2N4/c1-8(17-7-15)18(6-11(13)14)5-9-2-3-10(12)16-4-9/h2-4,11H,5-6H2,1H3/b17-8+
InChIKeyNEMSSECXXLQPJM-CAOOACKPSA-N
MW272.69 g/mol
LogP2.70
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide (PubChem CID 23658609) has the molecular formula C11H11ClF2N4 and a molecular weight of 272.69 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
PubChem CID23658609
Molecular FormulaC11H11ClF2N4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
SMILESC/C(=N\C#N)N(Cc1ccc(Cl)nc1)CC(F)F
InChIInChI=1S/C11H11ClF2N4/c1-8(17-7-15)18(6-11(13)14)5-9-2-3-10(12)16-4-9/h2-4,11H,5-6H2,1H3/b17-8+
InChIKeyNEMSSECXXLQPJM-CAOOACKPSA-N
XLogP2.70
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Related Compounds

(3-((6-Chloropyridin-3-yl)methyl)-1,3-thiazolidin-2-ylidene)cyanamide
CID 115224
N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
CID 213021
Desnitro-imidacloprid
CID 10130527
Acetamiprid metabolite (IM-1-5)
CID 19967186
2-Chloro-5-(trifluoromethyl)pyridine
CID 92342
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitroso-
CID 183033
6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
(E)-N-((6-chloropyridin-3-yl)methyl)-N'-cyanoethanimidamide
CID 11344811
2-Chloro-5-methyl-pyridine
CID 581393
5-(Aminomethyl)-2-chloropyridine
CID 7020927
2-Chloro-3-(trifluoromethyl)pyridine
CID 589833
N'-Carbamoyl-N-((6-chloro-3-pyridinyl)methyl)-N-methylethanimidamide
CID 73325014

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide (CID 23658609) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide is C/C(=N\C#N)N(Cc1ccc(Cl)nc1)CC(F)F.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The InChIKey is NEMSSECXXLQPJM-CAOOACKPSA-N. The full InChI is InChI=1S/C11H11ClF2N4/c1-8(17-7-15)18(6-11(13)14)5-9-2-3-10(12)16-4-9/h2-4,11H,5-6H2,1H3/b17-8+.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide has a molecular weight of 272.69 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide is sourced from PubChem (CID 23658609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).