4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C15H10F6N4O — CID 143366975

IUPAC4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESC=Nc1cnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H10F6N4O/c1-23-12-6-24-13(26-12)7-25(8-14(16,17)18)10-3-2-9(5-22)11(4-10)15(19,20)21/h2-4,6H,1,7-8H2
InChIKeyQLIVFMXGXBMJGJ-UHFFFAOYSA-N
MW376.26 g/mol
LogP4.47
Rot. Bonds5

About 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 143366975) has the molecular formula C15H10F6N4O and a molecular weight of 376.26 g/mol. Its IUPAC name is 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID143366975
Molecular FormulaC15H10F6N4O
Molecular Weight376.26 g/mol
Exact Mass376.08
IUPAC Name4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESC=Nc1cnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H10F6N4O/c1-23-12-6-24-13(26-12)7-25(8-14(16,17)18)10-3-2-9(5-22)11(4-10)15(19,20)21/h2-4,6H,1,7-8H2
InChIKeyQLIVFMXGXBMJGJ-UHFFFAOYSA-N
XLogP4.47
TPSA65.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 143366975) is 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is C=Nc1cnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1.
What is the InChIKey of 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QLIVFMXGXBMJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O/c1-23-12-6-24-13(26-12)7-25(8-14(16,17)18)10-3-2-9(5-22)11(4-10)15(19,20)21/h2-4,6H,1,7-8H2.
What are the key properties of 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 376.26 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143366975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).