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

C14H8BrF2N3O — CID 107795657

IUPAC4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)c(F)c1
InChIInChI=1S/C14H8BrF2N3O/c15-11-5-7(16)1-3-9(11)13-19-14(21-20-13)10-4-2-8(18)6-12(10)17/h1-6H,18H2
InChIKeyHIISTFFRUIYFSU-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.03
Rot. Bonds2

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

4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 107795657) has the molecular formula C14H8BrF2N3O and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID107795657
Molecular FormulaC14H8BrF2N3O
Molecular Weight352.14 g/mol
Exact Mass350.98
IUPAC Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)c(F)c1
InChIInChI=1S/C14H8BrF2N3O/c15-11-5-7(16)1-3-9(11)13-19-14(21-20-13)10-4-2-8(18)6-12(10)17/h1-6H,18H2
InChIKeyHIISTFFRUIYFSU-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

3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-chlorophenol
CID 136850138
3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525304
4-[3-(3,5-dibromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795586
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 107280106
2-amino-4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136843029
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 81261221
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 107280132
5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107923480
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 107283100

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 107795657) is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is Nc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)c(F)c1.
What is the InChIKey of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is HIISTFFRUIYFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3O/c15-11-5-7(16)1-3-9(11)13-19-14(21-20-13)10-4-2-8(18)6-12(10)17/h1-6H,18H2.
What are the key properties of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
4-[3-(2-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 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 107795657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).