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

C17H13F3N2O — CID 165365622

IUPAC2-[[(E)-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-WSDLNYQXSA-N
MW318.30 g/mol
LogP4.52
Rot. Bonds4

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

2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile (PubChem CID 165365622) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
PubChem CID165365622
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name2-[[(E)-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-WSDLNYQXSA-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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Related Compounds

2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine
CID 91441739
2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4H-1,2,4-triazol-3-one
CID 152751574
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
The IUPAC name of 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile (CID 165365622) is 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[(E)-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-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
The InChIKey is CXPMTIVZGJJMSD-WSDLNYQXSA-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-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile?
2-[[(E)-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-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 165365622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).