4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid

C10H12BrF3N2O3S — CID 121349428

IUPAC4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(c2nc(Br)cs2)CCNCC1
InChIInChI=1S/C8H11BrN2OS.C2HF3O2/c9-6-5-13-7(11-6)8(12)1-3-10-4-2-8;3-2(4,5)1(6)7/h5,10,12H,1-4H2;(H,6,7)
InChIKeyMVFOHLYOCYINAO-UHFFFAOYSA-N
MW377.18 g/mol
LogP2.11
Rot. Bonds1

About 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid

4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 121349428) has the molecular formula C10H12BrF3N2O3S and a molecular weight of 377.18 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid
PubChem CID121349428
Molecular FormulaC10H12BrF3N2O3S
Molecular Weight377.18 g/mol
Exact Mass375.97
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(c2nc(Br)cs2)CCNCC1
InChIInChI=1S/C8H11BrN2OS.C2HF3O2/c9-6-5-13-7(11-6)8(12)1-3-10-4-2-8;3-2(4,5)1(6)7/h5,10,12H,1-4H2;(H,6,7)
InChIKeyMVFOHLYOCYINAO-UHFFFAOYSA-N
XLogP2.11
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.11
H-Bond Donors ≤ 53
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-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 121349428) is 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1(c2nc(Br)cs2)CCNCC1.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is MVFOHLYOCYINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS.C2HF3O2/c9-6-5-13-7(11-6)8(12)1-3-10-4-2-8;3-2(4,5)1(6)7/h5,10,12H,1-4H2;(H,6,7).
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
4-(4-bromo-1,3-thiazol-2-yl)piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 377.18 g/mol, XLogP of 2.11, 1 rotatable bonds, 3 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-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121349428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).