4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine

C11H14BrFN2S — CID 104924680

IUPAC4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(c2ncc(Br)cc2F)CCS1
InChIInChI=1S/C11H14BrFN2S/c1-11(2)7-15(3-4-16-11)10-9(13)5-8(12)6-14-10/h5-6H,3-4,7H2,1-2H3
InChIKeyBIVALSJSVRQYIE-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.32
Rot. Bonds1

About 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine

4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine (PubChem CID 104924680) has the molecular formula C11H14BrFN2S and a molecular weight of 305.22 g/mol. Its IUPAC name is 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine
PubChem CID104924680
Molecular FormulaC11H14BrFN2S
Molecular Weight305.22 g/mol
Exact Mass304.00
IUPAC Name4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(c2ncc(Br)cc2F)CCS1
InChIInChI=1S/C11H14BrFN2S/c1-11(2)7-15(3-4-16-11)10-9(13)5-8(12)6-14-10/h5-6H,3-4,7H2,1-2H3
InChIKeyBIVALSJSVRQYIE-UHFFFAOYSA-N
XLogP3.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine?
The IUPAC name of 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine (CID 104924680) is 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine is CC1(C)CN(c2ncc(Br)cc2F)CCS1.
What is the InChIKey of 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine?
The InChIKey is BIVALSJSVRQYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2S/c1-11(2)7-15(3-4-16-11)10-9(13)5-8(12)6-14-10/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine?
4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine has a molecular weight of 305.22 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-fluoro-2-pyridinyl)-2,2-dimethylthiomorpholine is sourced from PubChem (CID 104924680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).