N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide

C13H10ClF3N4O — CID 131735176

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide
SMILESON=C(/N=c1\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O/c14-10-5-4-9(7-18-10)8-21-6-2-1-3-11(21)19-12(20-22)13(15,16)17/h1-7,22H,8H2/b19-11+,20-12?
InChIKeyUVESRXQCQHSCOE-PFQZEBPQSA-N
MW330.70 g/mol
LogP2.84
Rot. Bonds2

About N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide

N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide (PubChem CID 131735176) has the molecular formula C13H10ClF3N4O and a molecular weight of 330.70 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide
PubChem CID131735176
Molecular FormulaC13H10ClF3N4O
Molecular Weight330.70 g/mol
Exact Mass330.05
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide
SMILESON=C(/N=c1\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O/c14-10-5-4-9(7-18-10)8-21-6-2-1-3-11(21)19-12(20-22)13(15,16)17/h1-7,22H,8H2/b19-11+,20-12?
InChIKeyUVESRXQCQHSCOE-PFQZEBPQSA-N
XLogP2.84
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]hydroxylamine
CID 123732685
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino] acetate
CID 144865775
N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 147121475
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide
CID 91666678
[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide
CID 14279659
1-[(6-chloro-3-pyridinyl)methyl]-2-iminopyridin-3-amine
CID 146346220
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]propanamide
CID 134012253
3-butyl-8-[(6-chloro-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 168879675
[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
CID 52951660
3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-one
CID 63312214
6-chloro-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]pyridine-3-carboxamide
CID 24905713
N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]benzamide
CID 60605361

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide (CID 131735176) is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide is ON=C(/N=c1\ccccn1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide?
The InChIKey is UVESRXQCQHSCOE-PFQZEBPQSA-N. The full InChI is InChI=1S/C13H10ClF3N4O/c14-10-5-4-9(7-18-10)8-21-6-2-1-3-11(21)19-12(20-22)13(15,16)17/h1-7,22H,8H2/b19-11+,20-12?.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide has a molecular weight of 330.70 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoro-N'-hydroxyethanimidamide is sourced from PubChem (CID 131735176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).