3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile

C13H8ClF3N2O2 — CID 123407024

IUPAC3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile
SMILESC=NC(=C(Oc1cc(Cl)cc(C#N)c1)C(C)=O)C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2/c1-7(20)11(12(19-2)13(15,16)17)21-10-4-8(6-18)3-9(14)5-10/h3-5H,2H2,1H3
InChIKeyBGXRYKLUVBJDOI-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.65
Rot. Bonds4

About 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile

3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile (PubChem CID 123407024) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile
PubChem CID123407024
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile
SMILESC=NC(=C(Oc1cc(Cl)cc(C#N)c1)C(C)=O)C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2/c1-7(20)11(12(19-2)13(15,16)17)21-10-4-8(6-18)3-9(14)5-10/h3-5H,2H2,1H3
InChIKeyBGXRYKLUVBJDOI-UHFFFAOYSA-N
XLogP3.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile (CID 123407024) is 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile is C=NC(=C(Oc1cc(Cl)cc(C#N)c1)C(C)=O)C(F)(F)F.
What is the InChIKey of 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile?
The InChIKey is BGXRYKLUVBJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c1-7(20)11(12(19-2)13(15,16)17)21-10-4-8(6-18)3-9(14)5-10/h3-5H,2H2,1H3.
What are the key properties of 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile?
3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile has a molecular weight of 316.67 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile is sourced from PubChem (CID 123407024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).