4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole

C14H14BrFN2S — CID 82967096

IUPAC4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
SMILESFc1cc(Br)ccc1-c1csc(CC2CCCN2)n1
InChIInChI=1S/C14H14BrFN2S/c15-9-3-4-11(12(16)6-9)13-8-19-14(18-13)7-10-2-1-5-17-10/h3-4,6,8,10,17H,1-2,5,7H2
InChIKeyYVXPDLGFBXVYQO-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.01
Rot. Bonds3

About 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole

4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole (PubChem CID 82967096) has the molecular formula C14H14BrFN2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
PubChem CID82967096
Molecular FormulaC14H14BrFN2S
Molecular Weight341.25 g/mol
Exact Mass340.00
IUPAC Name4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
SMILESFc1cc(Br)ccc1-c1csc(CC2CCCN2)n1
InChIInChI=1S/C14H14BrFN2S/c15-9-3-4-11(12(16)6-9)13-8-19-14(18-13)7-10-2-1-5-17-10/h3-4,6,8,10,17H,1-2,5,7H2
InChIKeyYVXPDLGFBXVYQO-UHFFFAOYSA-N
XLogP4.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole (CID 82967096) is 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole is Fc1cc(Br)ccc1-c1csc(CC2CCCN2)n1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
The InChIKey is YVXPDLGFBXVYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S/c15-9-3-4-11(12(16)6-9)13-8-19-14(18-13)7-10-2-1-5-17-10/h3-4,6,8,10,17H,1-2,5,7H2.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole?
4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole has a molecular weight of 341.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 82967096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).