[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate

C14H8Cl2F3N3O2 — CID 2781950

IUPAC[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate
SMILESNC(=NOC(=O)c1cc(Cl)cnc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8Cl2F3N3O2/c15-9-5-10(11(16)21-6-9)13(23)24-22-12(20)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H2,20,22)
InChIKeyDURAXJMRNRXJOK-UHFFFAOYSA-N
MW378.14 g/mol
LogP3.88
Rot. Bonds3

About [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate

[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate (PubChem CID 2781950) has the molecular formula C14H8Cl2F3N3O2 and a molecular weight of 378.14 g/mol. Its IUPAC name is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate
PubChem CID2781950
Molecular FormulaC14H8Cl2F3N3O2
Molecular Weight378.14 g/mol
Exact Mass376.99
IUPAC Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate
SMILESNC(=NOC(=O)c1cc(Cl)cnc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8Cl2F3N3O2/c15-9-5-10(11(16)21-6-9)13(23)24-22-12(20)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H2,20,22)
InChIKeyDURAXJMRNRXJOK-UHFFFAOYSA-N
XLogP3.88
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 53.88
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_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2800140
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
(3,5-dichloro-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methanone
CID 79786692
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749
N-(2-chloro-5-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 102979678
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
methyl 2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 87395859
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
CID 6280853

Frequently Asked Questions

What is the IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
The IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate (CID 2781950) is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate.
What is the SMILES notation for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
The canonical SMILES for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate is NC(=NOC(=O)c1cc(Cl)cnc1Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
The InChIKey is DURAXJMRNRXJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N3O2/c15-9-5-10(11(16)21-6-9)13(23)24-22-12(20)7-2-1-3-8(4-7)14(17,18)19/h1-6H,(H2,20,22).
What are the key properties of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate?
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate has a molecular weight of 378.14 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2781950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).