(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine

C13H13BrF2N2O2S — CID 86715954

IUPAC(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
SMILESNC1=N[C@@](CF)(c2cc(Br)ccc2F)CS(=O)(=O)C12CC2
InChIInChI=1S/C13H13BrF2N2O2S/c14-8-1-2-10(16)9(5-8)12(6-15)7-21(19,20)13(3-4-13)11(17)18-12/h1-2,5H,3-4,6-7H2,(H2,17,18)/t12-/m1/s1
InChIKeyHASZGPPRQBDQIB-GFCCVEGCSA-N
MW379.23 g/mol
LogP2.07
Rot. Bonds2

About (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine

(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine (PubChem CID 86715954) has the molecular formula C13H13BrF2N2O2S and a molecular weight of 379.23 g/mol. Its IUPAC name is (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine.

Molecular Properties

Compound Name(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
PubChem CID86715954
Molecular FormulaC13H13BrF2N2O2S
Molecular Weight379.23 g/mol
Exact Mass377.98
IUPAC Name(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
SMILESNC1=N[C@@](CF)(c2cc(Br)ccc2F)CS(=O)(=O)C12CC2
InChIInChI=1S/C13H13BrF2N2O2S/c14-8-1-2-10(16)9(5-8)12(6-15)7-21(19,20)13(3-4-13)11(17)18-12/h1-2,5H,3-4,6-7H2,(H2,17,18)/t12-/m1/s1
InChIKeyHASZGPPRQBDQIB-GFCCVEGCSA-N
XLogP2.07
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
The IUPAC name of (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine (CID 86715954) is (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine.
What is the SMILES notation for (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
The canonical SMILES for (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine is NC1=N[C@@](CF)(c2cc(Br)ccc2F)CS(=O)(=O)C12CC2.
What is the InChIKey of (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
The InChIKey is HASZGPPRQBDQIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2S/c14-8-1-2-10(16)9(5-8)12(6-15)7-21(19,20)13(3-4-13)11(17)18-12/h1-2,5H,3-4,6-7H2,(H2,17,18)/t12-/m1/s1.
What are the key properties of (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine has a molecular weight of 379.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine is sourced from PubChem (CID 86715954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).