5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

C11H13BrF3N3O — CID 103745756

IUPAC5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCOc1nc(N2CCCC(C(F)(F)F)C2)ncc1Br
InChIInChI=1S/C11H13BrF3N3O/c1-19-9-8(12)5-16-10(17-9)18-4-2-3-7(6-18)11(13,14)15/h5,7H,2-4,6H2,1H3
InChIKeyJHLWUWYHRKISLA-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.03
Rot. Bonds2

About 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine (PubChem CID 103745756) has the molecular formula C11H13BrF3N3O and a molecular weight of 340.14 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
PubChem CID103745756
Molecular FormulaC11H13BrF3N3O
Molecular Weight340.14 g/mol
Exact Mass339.02
IUPAC Name5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
SMILESCOc1nc(N2CCCC(C(F)(F)F)C2)ncc1Br
InChIInChI=1S/C11H13BrF3N3O/c1-19-9-8(12)5-16-10(17-9)18-4-2-3-7(6-18)11(13,14)15/h5,7H,2-4,6H2,1H3
InChIKeyJHLWUWYHRKISLA-UHFFFAOYSA-N
XLogP3.03
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine (CID 103745756) is 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine is COc1nc(N2CCCC(C(F)(F)F)C2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
The InChIKey is JHLWUWYHRKISLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O/c1-19-9-8(12)5-16-10(17-9)18-4-2-3-7(6-18)11(13,14)15/h5,7H,2-4,6H2,1H3.
What are the key properties of 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine?
5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine has a molecular weight of 340.14 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 103745756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).