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

C14H10BrF2N3O — CID 107541449

IUPAC3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C14H10BrF2N3O/c1-14(2)7(5-18)9(14)13-19-12(20-21-13)6-3-4-8(16)11(17)10(6)15/h3-4,7,9H,1-2H3
InChIKeyCGQRVLVPOLWQGP-UHFFFAOYSA-N
MW354.15 g/mol
LogP4.04
Rot. Bonds2

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

3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 107541449) has the molecular formula C14H10BrF2N3O and a molecular weight of 354.15 g/mol. Its IUPAC name is 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID107541449
Molecular FormulaC14H10BrF2N3O
Molecular Weight354.15 g/mol
Exact Mass353.00
IUPAC Name3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C14H10BrF2N3O/c1-14(2)7(5-18)9(14)13-19-12(20-21-13)6-3-4-8(16)11(17)10(6)15/h3-4,7,9H,1-2H3
InChIKeyCGQRVLVPOLWQGP-UHFFFAOYSA-N
XLogP4.04
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107283092
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
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 107541022
2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526488
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524742
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 106523519
2,2-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525220
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524600

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 107541449) is 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is CGQRVLVPOLWQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3O/c1-14(2)7(5-18)9(14)13-19-12(20-21-13)6-3-4-8(16)11(17)10(6)15/h3-4,7,9H,1-2H3.
What are the key properties of 3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 354.15 g/mol, XLogP of 4.04, 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-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 107541449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).