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

C14H8BrF2N3O — CID 82788339

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C14H8BrF2N3O/c15-8-6-7(4-5-9(8)16)13-19-14(21-20-13)12-10(17)2-1-3-11(12)18/h1-6H,18H2
InChIKeyPTUVQLVXSZJGFC-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.03
Rot. Bonds2

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

2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 82788339) has the molecular formula C14H8BrF2N3O and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID82788339
Molecular FormulaC14H8BrF2N3O
Molecular Weight352.14 g/mol
Exact Mass350.98
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C14H8BrF2N3O/c15-8-6-7(4-5-9(8)16)13-19-14(21-20-13)12-10(17)2-1-3-11(12)18/h1-6H,18H2
InChIKeyPTUVQLVXSZJGFC-UHFFFAOYSA-N
XLogP4.03
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 577836
CID 577836
CID 90656748
CID 90656748
CID 90656749
CID 90656749
CID 12908869
CID 12908869
CID 23008177
CID 23008177
CID 12676682
CID 12676682
CID 12262467
CID 12262467
CID 30028515
CID 30028515
CID 90676620
CID 90676620
CID 97057798
CID 97057798
CID 136111598
CID 136111598
CID 136111780
CID 136111780

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 82788339) is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is Nc1cccc(F)c1-c1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is PTUVQLVXSZJGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3O/c15-8-6-7(4-5-9(8)16)13-19-14(21-20-13)12-10(17)2-1-3-11(12)18/h1-6H,18H2.
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 352.14 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 82788339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).