5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C14H10BrFN4O — CID 107923480

IUPAC5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(-c3cc(F)ccc3Br)no2)c1
InChIInChI=1S/C14H10BrFN4O/c15-12-2-1-8(16)5-11(12)13-19-14(21-20-13)7-3-9(17)6-10(18)4-7/h1-6H,17-18H2
InChIKeyQLPUNFCOLISIDK-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.47
Rot. Bonds2

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

5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107923480) has the molecular formula C14H10BrFN4O and a molecular weight of 349.16 g/mol. Its IUPAC name is 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107923480
Molecular FormulaC14H10BrFN4O
Molecular Weight349.16 g/mol
Exact Mass348.00
IUPAC Name5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(-c3cc(F)ccc3Br)no2)c1
InChIInChI=1S/C14H10BrFN4O/c15-12-2-1-8(16)5-11(12)13-19-14(21-20-13)7-3-9(17)6-10(18)4-7/h1-6H,17-18H2
InChIKeyQLPUNFCOLISIDK-UHFFFAOYSA-N
XLogP3.47
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
[4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 107923426
2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813740
5-(2-bromo-5-fluorophenyl)-3-chloro-1,2,4-oxadiazole
CID 112571851
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 107280106
4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296620
2-amino-4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136843029
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethyl-1,2-thiazol-5-amine
CID 107923395
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 107923424

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107923480) is 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is Nc1cc(N)cc(-c2nc(-c3cc(F)ccc3Br)no2)c1.
What is the InChIKey of 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is QLPUNFCOLISIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O/c15-12-2-1-8(16)5-11(12)13-19-14(21-20-13)7-3-9(17)6-10(18)4-7/h1-6H,17-18H2.
What are the key properties of 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 349.16 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107923480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).