4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid

C9H10BrFN2O2S — CID 163683400

IUPAC4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(c2ncc(Br)s2)CC1
InChIInChI=1S/C9H10BrFN2O2S/c10-6-5-12-7(16-6)9(11)1-3-13(4-2-9)8(14)15/h5H,1-4H2,(H,14,15)
InChIKeyJMTDXCHMNCFDDI-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.84
Rot. Bonds1

About 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid

4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid (PubChem CID 163683400) has the molecular formula C9H10BrFN2O2S and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid
PubChem CID163683400
Molecular FormulaC9H10BrFN2O2S
Molecular Weight309.16 g/mol
Exact Mass307.96
IUPAC Name4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(c2ncc(Br)s2)CC1
InChIInChI=1S/C9H10BrFN2O2S/c10-6-5-12-7(16-6)9(11)1-3-13(4-2-9)8(14)15/h5H,1-4H2,(H,14,15)
InChIKeyJMTDXCHMNCFDDI-UHFFFAOYSA-N
XLogP2.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid (CID 163683400) is 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid is O=C(O)N1CCC(F)(c2ncc(Br)s2)CC1.
What is the InChIKey of 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is JMTDXCHMNCFDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O2S/c10-6-5-12-7(16-6)9(11)1-3-13(4-2-9)8(14)15/h5H,1-4H2,(H,14,15).
What are the key properties of 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid?
4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-thiazol-2-yl)-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 163683400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).