(2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile

C17H10Cl2F3N3O2 — CID 1480366

IUPAC(2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile
SMILESN#C/C(=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)CCl
InChIInChI=1S/C17H10Cl2F3N3O2/c18-6-15(26)10(7-23)8-24-12-1-3-13(4-2-12)27-16-14(19)5-11(9-25-16)17(20,21)22/h1-5,8-9,24H,6H2/b10-8+
InChIKeyPIAOTOMJUFWRTC-CSKARUKUSA-N
MW416.19 g/mol
LogP5.17
Rot. Bonds6

About (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile

(2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile (PubChem CID 1480366) has the molecular formula C17H10Cl2F3N3O2 and a molecular weight of 416.19 g/mol. Its IUPAC name is (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile
PubChem CID1480366
Molecular FormulaC17H10Cl2F3N3O2
Molecular Weight416.19 g/mol
Exact Mass415.01
IUPAC Name(2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile
SMILESN#C/C(=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)CCl
InChIInChI=1S/C17H10Cl2F3N3O2/c18-6-15(26)10(7-23)8-24-12-1-3-13(4-2-12)27-16-14(19)5-11(9-25-16)17(20,21)22/h1-5,8-9,24H,6H2/b10-8+
InChIKeyPIAOTOMJUFWRTC-CSKARUKUSA-N
XLogP5.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.19
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile (CID 1480366) is (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile is N#C/C(=C\Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)CCl.
What is the InChIKey of (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile?
The InChIKey is PIAOTOMJUFWRTC-CSKARUKUSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O2/c18-6-15(26)10(7-23)8-24-12-1-3-13(4-2-12)27-16-14(19)5-11(9-25-16)17(20,21)22/h1-5,8-9,24H,6H2/b10-8+.
What are the key properties of (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile?
(2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile has a molecular weight of 416.19 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 1480366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).