2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C10H6BrF3N2O — CID 169049732

IUPAC2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILES[2H]C([2H])(Br)c1ccc(-c2nnc(C(F)F)o2)cc1F
InChIInChI=1S/C10H6BrF3N2O/c11-4-6-2-1-5(3-7(6)12)9-15-16-10(17-9)8(13)14/h1-3,8H,4H2/i4D2
InChIKeyGITBWUIDOVPIAR-APZFVMQVSA-N
MW309.08 g/mol
LogP3.71
Rot. Bonds3

About 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 169049732) has the molecular formula C10H6BrF3N2O and a molecular weight of 309.08 g/mol. Its IUPAC name is 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID169049732
Molecular FormulaC10H6BrF3N2O
Molecular Weight309.08 g/mol
Exact Mass307.97
IUPAC Name2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILES[2H]C([2H])(Br)c1ccc(-c2nnc(C(F)F)o2)cc1F
InChIInChI=1S/C10H6BrF3N2O/c11-4-6-2-1-5(3-7(6)12)9-15-16-10(17-9)8(13)14/h1-3,8H,4H2/i4D2
InChIKeyGITBWUIDOVPIAR-APZFVMQVSA-N
XLogP3.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 126507083
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]propane-1-sulfonamide
CID 150770697
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-[4-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
2-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1-methylthiirene-1-carbonitrile
CID 162443571
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide
CID 126507804
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1,3-thiazol-2-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443207
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]oxetan-3-ol
CID 162443480
2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline
CID 145238991
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)methanesulfonamide
CID 126506467

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 169049732) is 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is [2H]C([2H])(Br)c1ccc(-c2nnc(C(F)F)o2)cc1F.
What is the InChIKey of 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is GITBWUIDOVPIAR-APZFVMQVSA-N. The full InChI is InChI=1S/C10H6BrF3N2O/c11-4-6-2-1-5(3-7(6)12)9-15-16-10(17-9)8(13)14/h1-3,8H,4H2/i4D2.
What are the key properties of 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 309.08 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bromo(dideuterio)methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 169049732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).