[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate

C14H12ClF3N4O2 — CID 123839062

IUPAC[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate
SMILESCN(Cc1ccc(Cl)nc1)C(=NOC(=O)C1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O2/c1-22(7-9-2-3-10(15)20-6-9)11(14(16,17)18)21-24-12(23)13(8-19)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyWBXRIYXEQUUKKJ-UHFFFAOYSA-N
MW360.72 g/mol
LogP2.89
Rot. Bonds4

About [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate

[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate (PubChem CID 123839062) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate
PubChem CID123839062
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC Name[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate
SMILESCN(Cc1ccc(Cl)nc1)C(=NOC(=O)C1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O2/c1-22(7-9-2-3-10(15)20-6-9)11(14(16,17)18)21-24-12(23)13(8-19)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyWBXRIYXEQUUKKJ-UHFFFAOYSA-N
XLogP2.89
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate with MolForge

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Related Compounds

acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
N-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 80597882
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 115181647
tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 78851204
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756
N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
CID 54215814
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677

Frequently Asked Questions

What is the IUPAC name of [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate (CID 123839062) is [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate is CN(Cc1ccc(Cl)nc1)C(=NOC(=O)C1(C#N)CC1)C(F)(F)F.
What is the InChIKey of [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate?
The InChIKey is WBXRIYXEQUUKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c1-22(7-9-2-3-10(15)20-6-9)11(14(16,17)18)21-24-12(23)13(8-19)4-5-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate?
[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate has a molecular weight of 360.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 123839062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).