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

C18H15F3N2O — CID 85447592

IUPAC2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
SMILESCC(=NOCc1ccccc1CC#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O/c1-13(15-7-4-8-17(11-15)18(19,20)21)23-24-12-16-6-3-2-5-14(16)9-10-22/h2-8,11H,9,12H2,1H3
InChIKeyRWJZMVJJGJDVII-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.71
Rot. Bonds5

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

2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile (PubChem CID 85447592) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
PubChem CID85447592
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
SMILESCC(=NOCc1ccccc1CC#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O/c1-13(15-7-4-8-17(11-15)18(19,20)21)23-24-12-16-6-3-2-5-14(16)9-10-22/h2-8,11H,9,12H2,1H3
InChIKeyRWJZMVJJGJDVII-UHFFFAOYSA-N
XLogP4.71
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.71
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-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile (CID 85447592) is 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile is CC(=NOCc1ccccc1CC#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile?
The InChIKey is RWJZMVJJGJDVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-13(15-7-4-8-17(11-15)18(19,20)21)23-24-12-16-6-3-2-5-14(16)9-10-22/h2-8,11H,9,12H2,1H3.
What are the key properties of 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile?
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile has a molecular weight of 332.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile is sourced from PubChem (CID 85447592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).