5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine

C13H6Br2F2N2OS — CID 80537331

IUPAC5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2cc(Br)c(Br)s2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C13H6Br2F2N2OS/c14-8-4-9(21-12(8)15)11-10(13(18)19-20-11)5-1-6(16)3-7(17)2-5/h1-4H,(H2,18,19)
InChIKeyGORAFOCMZFAXBG-UHFFFAOYSA-N
MW436.08 g/mol
LogP5.46
Rot. Bonds2

About 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine

5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine (PubChem CID 80537331) has the molecular formula C13H6Br2F2N2OS and a molecular weight of 436.08 g/mol. Its IUPAC name is 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine
PubChem CID80537331
Molecular FormulaC13H6Br2F2N2OS
Molecular Weight436.08 g/mol
Exact Mass433.85
IUPAC Name5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2cc(Br)c(Br)s2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C13H6Br2F2N2OS/c14-8-4-9(21-12(8)15)11-10(13(18)19-20-11)5-1-6(16)3-7(17)2-5/h1-4H,(H2,18,19)
InChIKeyGORAFOCMZFAXBG-UHFFFAOYSA-N
XLogP5.46
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.08
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine (CID 80537331) is 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine is Nc1noc(-c2cc(Br)c(Br)s2)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine?
The InChIKey is GORAFOCMZFAXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F2N2OS/c14-8-4-9(21-12(8)15)11-10(13(18)19-20-11)5-1-6(16)3-7(17)2-5/h1-4H,(H2,18,19).
What are the key properties of 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine?
5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine has a molecular weight of 436.08 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dibromothiophen-2-yl)-4-(3,5-difluorophenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 80537331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).