3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

C14H11BrFN3O — CID 107283092

IUPAC3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C14H11BrFN3O/c1-14(2)9(6-17)11(14)13-18-12(19-20-13)8-4-3-7(16)5-10(8)15/h3-5,9,11H,1-2H3
InChIKeyBMSDEDNJXRWMMM-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.90
Rot. Bonds2

About 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 107283092) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID107283092
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C14H11BrFN3O/c1-14(2)9(6-17)11(14)13-18-12(19-20-13)8-4-3-7(16)5-10(8)15/h3-5,9,11H,1-2H3
InChIKeyBMSDEDNJXRWMMM-UHFFFAOYSA-N
XLogP3.90
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107541449
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523831
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524021
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524600
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524742
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 107283100
2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526488
3-(2-bromo-4-fluorophenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107280122
3-(2-bromo-4-fluorophenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 107280008
2,2-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525220
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523851
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 107280013

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 107283092) is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is BMSDEDNJXRWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c1-14(2)9(6-17)11(14)13-18-12(19-20-13)8-4-3-7(16)5-10(8)15/h3-5,9,11H,1-2H3.
What are the key properties of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 336.16 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 107283092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).