4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline

C13H7Br2FN4O — CID 107795586

IUPAC4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1ccc(-c2nc(-c3ncc(Br)cc3Br)no2)c(F)c1
InChIInChI=1S/C13H7Br2FN4O/c14-6-3-9(15)11(18-5-6)12-19-13(21-20-12)8-2-1-7(17)4-10(8)16/h1-5H,17H2
InChIKeyBGGLKVZAJZBSRH-UHFFFAOYSA-N
MW414.03 g/mol
LogP4.04
Rot. Bonds2

About 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline

4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 107795586) has the molecular formula C13H7Br2FN4O and a molecular weight of 414.03 g/mol. Its IUPAC name is 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID107795586
Molecular FormulaC13H7Br2FN4O
Molecular Weight414.03 g/mol
Exact Mass411.90
IUPAC Name4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1ccc(-c2nc(-c3ncc(Br)cc3Br)no2)c(F)c1
InChIInChI=1S/C13H7Br2FN4O/c14-6-3-9(15)11(18-5-6)12-19-13(21-20-12)8-2-1-7(17)4-10(8)16/h1-5H,17H2
InChIKeyBGGLKVZAJZBSRH-UHFFFAOYSA-N
XLogP4.04
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.03
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795573
2-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 136715489
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
4-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136871087
3-fluoro-4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795650
6-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 106526743
4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115296534
3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525304
4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 107795586) is 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is Nc1ccc(-c2nc(-c3ncc(Br)cc3Br)no2)c(F)c1.
What is the InChIKey of 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is BGGLKVZAJZBSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2FN4O/c14-6-3-9(15)11(18-5-6)12-19-13(21-20-12)8-2-1-7(17)4-10(8)16/h1-5H,17H2.
What are the key properties of 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 414.03 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 107795586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).