N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide

C18H15ClF6N4O — CID 150869454

IUPACN'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILESCCON=C(C/N=C(\N)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H15ClF6N4O/c1-2-30-29-14(15-13(19)7-10(8-27-15)17(20,21)22)9-28-16(26)11-5-3-4-6-12(11)18(23,24)25/h3-8H,2,9H2,1H3,(H2,26,28)
InChIKeyKTSNLRBBZBEDID-UHFFFAOYSA-N
MW452.79 g/mol
LogP4.92
Rot. Bonds6

About N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide

N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 150869454) has the molecular formula C18H15ClF6N4O and a molecular weight of 452.79 g/mol. Its IUPAC name is N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID150869454
Molecular FormulaC18H15ClF6N4O
Molecular Weight452.79 g/mol
Exact Mass452.08
IUPAC NameN'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide
SMILESCCON=C(C/N=C(\N)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H15ClF6N4O/c1-2-30-29-14(15-13(19)7-10(8-27-15)17(20,21)22)9-28-16(26)11-5-3-4-6-12(11)18(23,24)25/h3-8H,2,9H2,1H3,(H2,26,28)
InChIKeyKTSNLRBBZBEDID-UHFFFAOYSA-N
XLogP4.92
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 131736890
N-[(2Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 118071504
2-chloro-N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidamide
CID 87950496
N-[(2Z)-2-(3,5-dichloro-2-pyridinyl)-2-propoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 141385420
(E)-N-ethoxy-1-phenyl-1-[2-(trifluoromethyl)phenyl]methanimine
CID 88957278
(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-ethoxy-1-(1,2,4-triazol-1-yl)methanimine
CID 46207253
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
N-[(2Z)-2-(5-bromo-3-chloro-2-pyridinyl)-2-methoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 141385424
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
CID 86732539
2-chloro-N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methylbenzenecarboximidamide
CID 163487133
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyethyl]-2-(trifluoromethyl)benzamide
CID 87667694

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide (CID 150869454) is N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide is CCON=C(C/N=C(\N)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is KTSNLRBBZBEDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N4O/c1-2-30-29-14(15-13(19)7-10(8-27-15)17(20,21)22)9-28-16(26)11-5-3-4-6-12(11)18(23,24)25/h3-8H,2,9H2,1H3,(H2,26,28).
What are the key properties of N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide?
N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 452.79 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-ethoxyiminoethyl]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 150869454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).