4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C15H15F3N4O2 — CID 111487964

IUPAC4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(CN(CCCO)CC(F)(F)F)o2)cc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)10-22(6-1-7-23)9-13-20-21-14(24-13)12-4-2-11(8-19)3-5-12/h2-5,23H,1,6-7,9-10H2
InChIKeyVRDFQPIEMLWEDD-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.35
Rot. Bonds7

About 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 111487964) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID111487964
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc(CN(CCCO)CC(F)(F)F)o2)cc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)10-22(6-1-7-23)9-13-20-21-14(24-13)12-4-2-11(8-19)3-5-12/h2-5,23H,1,6-7,9-10H2
InChIKeyVRDFQPIEMLWEDD-UHFFFAOYSA-N
XLogP2.35
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile with MolForge

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Related Compounds

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111022284
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111022255
3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-ethylamino]propan-1-ol
CID 115669583
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103856814
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109909
4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
CID 103864877
4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 111107293
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103856771
2-[butyl-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]ethanol
CID 60689039
4-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62138664
3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 71920619
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485432

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 111487964) is 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is N#Cc1ccc(-c2nnc(CN(CCCO)CC(F)(F)F)o2)cc1.
What is the InChIKey of 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is VRDFQPIEMLWEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)10-22(6-1-7-23)9-13-20-21-14(24-13)12-4-2-11(8-19)3-5-12/h2-5,23H,1,6-7,9-10H2.
What are the key properties of 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 340.31 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 111487964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).