2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile

C17H13F3N2O — CID 155884396

IUPAC2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N/OCc1ccccc1C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O/c1-12(13-7-4-8-16(9-13)17(18,19)20)22-23-11-15-6-3-2-5-14(15)10-21/h2-9H,11H2,1H3/b22-12-
InChIKeyCXPMTIVZGJJMSD-UUYOSTAYSA-N
MW318.30 g/mol
LogP4.52
Rot. Bonds4

About 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile

2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile (PubChem CID 155884396) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
PubChem CID155884396
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N/OCc1ccccc1C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O/c1-12(13-7-4-8-16(9-13)17(18,19)20)22-23-11-15-6-3-2-5-14(15)10-21/h2-9H,11H2,1H3/b22-12-
InChIKeyCXPMTIVZGJJMSD-UUYOSTAYSA-N
XLogP4.52
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
The IUPAC name of 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile (CID 155884396) is 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile is C/C(=N/OCc1ccccc1C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
The InChIKey is CXPMTIVZGJJMSD-UUYOSTAYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-12(13-7-4-8-16(9-13)17(18,19)20)22-23-11-15-6-3-2-5-14(15)10-21/h2-9H,11H2,1H3/b22-12-.
What are the key properties of 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile has a molecular weight of 318.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 155884396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).