4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile

C13H10F3N3O2 — CID 115467823

IUPAC4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCc1nnc(COc2ccc(C#N)cc2C(F)(F)F)o1
InChIInChI=1S/C13H10F3N3O2/c1-2-11-18-19-12(21-11)7-20-10-4-3-8(6-17)5-9(10)13(14,15)16/h3-5H,2,7H2,1H3
InChIKeyISNDTARYRWPYKA-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.10
Rot. Bonds4

About 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile

4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115467823) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115467823
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCc1nnc(COc2ccc(C#N)cc2C(F)(F)F)o1
InChIInChI=1S/C13H10F3N3O2/c1-2-11-18-19-12(21-11)7-20-10-4-3-8(6-17)5-9(10)13(14,15)16/h3-5H,2,7H2,1H3
InChIKeyISNDTARYRWPYKA-UHFFFAOYSA-N
XLogP3.10
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467910
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3,5-dimethylbenzonitrile
CID 65454488
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
4-[(5-methyl-3-pyridinyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 102881178
2-[(2-tert-butylphenoxy)methyl]-5-ethyl-1,3,4-oxadiazole
CID 64764031
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
4-[(6-amino-2-pyridinyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468338
2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 84600287
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile (CID 115467823) is 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile is CCc1nnc(COc2ccc(C#N)cc2C(F)(F)F)o1.
What is the InChIKey of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ISNDTARYRWPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-2-11-18-19-12(21-11)7-20-10-4-3-8(6-17)5-9(10)13(14,15)16/h3-5H,2,7H2,1H3.
What are the key properties of 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 297.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).