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

C12H8F3N3O2 — CID 115467910

IUPAC4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1nonc1COc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O2/c1-7-10(18-20-17-7)6-19-11-3-2-8(5-16)4-9(11)12(13,14)15/h2-4H,6H2,1H3
InChIKeySAWSYSRKOSAHNN-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.85
Rot. Bonds3

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

4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115467910) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115467910
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1nonc1COc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O2/c1-7-10(18-20-17-7)6-19-11-3-2-8(5-16)4-9(11)12(13,14)15/h2-4H,6H2,1H3
InChIKeySAWSYSRKOSAHNN-UHFFFAOYSA-N
XLogP2.85
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467823
4-[(5-methyl-3-pyridinyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 102881178
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-[(6-amino-2-pyridinyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468338
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-[(5-amino-4-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)benzonitrile
CID 115467611
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile (CID 115467910) is 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile is Cc1nonc1COc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is SAWSYSRKOSAHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c1-7-10(18-20-17-7)6-19-11-3-2-8(5-16)4-9(11)12(13,14)15/h2-4H,6H2,1H3.
What are the key properties of 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile?
4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 283.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).