5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C10H5BrF3NO2S — CID 156526371

IUPAC5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2cc(Br)c(C(F)(F)F)s2)=NC12CC2
InChIInChI=1S/C10H5BrF3NO2S/c11-4-3-5(18-6(4)10(12,13)14)7-15-9(1-2-9)8(16)17-7/h3H,1-2H2
InChIKeyYPCLRSSBSSCGID-UHFFFAOYSA-N
MW340.12 g/mol
LogP3.37
Rot. Bonds1

About 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 156526371) has the molecular formula C10H5BrF3NO2S and a molecular weight of 340.12 g/mol. Its IUPAC name is 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID156526371
Molecular FormulaC10H5BrF3NO2S
Molecular Weight340.12 g/mol
Exact Mass338.92
IUPAC Name5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2cc(Br)c(C(F)(F)F)s2)=NC12CC2
InChIInChI=1S/C10H5BrF3NO2S/c11-4-3-5(18-6(4)10(12,13)14)7-15-9(1-2-9)8(16)17-7/h3H,1-2H2
InChIKeyYPCLRSSBSSCGID-UHFFFAOYSA-N
XLogP3.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 156526371) is 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is O=C1OC(c2cc(Br)c(C(F)(F)F)s2)=NC12CC2.
What is the InChIKey of 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is YPCLRSSBSSCGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO2S/c11-4-3-5(18-6(4)10(12,13)14)7-15-9(1-2-9)8(16)17-7/h3H,1-2H2.
What are the key properties of 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 340.12 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-5-(trifluoromethyl)thiophen-2-yl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 156526371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).