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

C12H7BrFN3OS — CID 82809692

IUPAC3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
SMILESNc1sccc1-c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C12H7BrFN3OS/c13-8-5-6(1-2-9(8)14)11-16-12(18-17-11)7-3-4-19-10(7)15/h1-5H,15H2
InChIKeyVREAALATQIEBDN-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.95
Rot. Bonds2

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

3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine (PubChem CID 82809692) has the molecular formula C12H7BrFN3OS and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine.

Molecular Properties

Compound Name3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
PubChem CID82809692
Molecular FormulaC12H7BrFN3OS
Molecular Weight340.18 g/mol
Exact Mass338.95
IUPAC Name3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
SMILESNc1sccc1-c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C12H7BrFN3OS/c13-8-5-6(1-2-9(8)14)11-16-12(18-17-11)7-3-4-19-10(7)15/h1-5H,15H2
InChIKeyVREAALATQIEBDN-UHFFFAOYSA-N
XLogP3.95
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 106950800
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 43152104
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
3-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)thiophen-2-amine
CID 63096652
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82802431
[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 82809820
4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine?
The IUPAC name of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine (CID 82809692) is 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine.
What is the SMILES notation for 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine?
The canonical SMILES for 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine is Nc1sccc1-c1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine?
The InChIKey is VREAALATQIEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3OS/c13-8-5-6(1-2-9(8)14)11-16-12(18-17-11)7-3-4-19-10(7)15/h1-5H,15H2.
What are the key properties of 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine?
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine has a molecular weight of 340.18 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine is sourced from PubChem (CID 82809692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).