[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C16H11F6N3O4 — CID 2746140

IUPAC[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESNC(=NOC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F6N3O4/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)29-25-13(23)9-1-4-11(5-2-9)28-16(20,21)22/h1-7H,8H2,(H2,23,25)
InChIKeyMYDDAVKOLVJIIS-UHFFFAOYSA-N
MW423.27 g/mol
LogP3.40
Rot. Bonds6

About [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 2746140) has the molecular formula C16H11F6N3O4 and a molecular weight of 423.27 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID2746140
Molecular FormulaC16H11F6N3O4
Molecular Weight423.27 g/mol
Exact Mass423.07
IUPAC Name[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESNC(=NOC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F6N3O4/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)29-25-13(23)9-1-4-11(5-2-9)28-16(20,21)22/h1-7H,8H2,(H2,23,25)
InChIKeyMYDDAVKOLVJIIS-UHFFFAOYSA-N
XLogP3.40
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(2-amino-2-oxoethyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696653
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 75303570
[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate
CID 3640287
(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 87557953
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696945
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 134012347
N-(1-amino-2-methylpropan-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 119523407
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 73258651
N-[(2S)-1-amino-1-oxopropan-2-yl]-N-(2-methoxyethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 95156000
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 2746140) is [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is NC(=NOC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is MYDDAVKOLVJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3O4/c17-15(18,19)8-27-12-6-3-10(7-24-12)14(26)29-25-13(23)9-1-4-11(5-2-9)28-16(20,21)22/h1-7H,8H2,(H2,23,25).
What are the key properties of [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 423.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 2746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).