[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

C10H10BrF3N2O2S — CID 121349430

IUPAC[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(c2nc(Br)cs2)CCNCC1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2S/c11-6-5-19-7(16-6)9(1-3-15-4-2-9)18-8(17)10(12,13)14/h5,15H,1-4H2
InChIKeyCVMRPUOMRJPDKW-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.59
Rot. Bonds2

About [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 121349430) has the molecular formula C10H10BrF3N2O2S and a molecular weight of 359.17 g/mol. Its IUPAC name is [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID121349430
Molecular FormulaC10H10BrF3N2O2S
Molecular Weight359.17 g/mol
Exact Mass357.96
IUPAC Name[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(c2nc(Br)cs2)CCNCC1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2S/c11-6-5-19-7(16-6)9(1-3-15-4-2-9)18-8(17)10(12,13)14/h5,15H,1-4H2
InChIKeyCVMRPUOMRJPDKW-UHFFFAOYSA-N
XLogP2.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 121349430) is [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is O=C(OC1(c2nc(Br)cs2)CCNCC1)C(F)(F)F.
What is the InChIKey of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is CVMRPUOMRJPDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2S/c11-6-5-19-7(16-6)9(1-3-15-4-2-9)18-8(17)10(12,13)14/h5,15H,1-4H2.
What are the key properties of [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
[4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 359.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 121349430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).