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

C14H8BrClFN3O — CID 82788705

IUPAC3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nc(-c3ccc(F)c(Br)c3)no2)c1
InChIInChI=1S/C14H8BrClFN3O/c15-10-5-7(1-4-12(10)17)13-19-14(21-20-13)9-6-8(18)2-3-11(9)16/h1-6H,18H2
InChIKeyVSOBSMASILSHOE-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds2

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

3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline (PubChem CID 82788705) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline.

Molecular Properties

Compound Name3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
PubChem CID82788705
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
SMILESNc1ccc(Cl)c(-c2nc(-c3ccc(F)c(Br)c3)no2)c1
InChIInChI=1S/C14H8BrClFN3O/c15-10-5-7(1-4-12(10)17)13-19-14(21-20-13)9-6-8(18)2-3-11(9)16/h1-6H,18H2
InChIKeyVSOBSMASILSHOE-UHFFFAOYSA-N
XLogP4.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.54
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

4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 82809692
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
4-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103763599
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
The IUPAC name of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline (CID 82788705) is 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline.
What is the SMILES notation for 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
The canonical SMILES for 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline is Nc1ccc(Cl)c(-c2nc(-c3ccc(F)c(Br)c3)no2)c1.
What is the InChIKey of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
The InChIKey is VSOBSMASILSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-10-5-7(1-4-12(10)17)13-19-14(21-20-13)9-6-8(18)2-3-11(9)16/h1-6H,18H2.
What are the key properties of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline?
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline has a molecular weight of 368.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline is sourced from PubChem (CID 82788705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).