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

C13H12BrFN2S — CID 82967724

IUPAC4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
SMILESFc1cc(Br)ccc1-c1csc(C2CCCN2)n1
InChIInChI=1S/C13H12BrFN2S/c14-8-3-4-9(10(15)6-8)12-7-18-13(17-12)11-2-1-5-16-11/h3-4,6-7,11,16H,1-2,5H2
InChIKeyLANBFLYUDIIDMY-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.14
Rot. Bonds2

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

4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole (PubChem CID 82967724) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
PubChem CID82967724
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
SMILESFc1cc(Br)ccc1-c1csc(C2CCCN2)n1
InChIInChI=1S/C13H12BrFN2S/c14-8-3-4-9(10(15)6-8)12-7-18-13(17-12)11-2-1-5-16-11/h3-4,6-7,11,16H,1-2,5H2
InChIKeyLANBFLYUDIIDMY-UHFFFAOYSA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.14
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-yl-1,3-thiazole?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole (CID 82967724) is 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole is Fc1cc(Br)ccc1-c1csc(C2CCCN2)n1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
The InChIKey is LANBFLYUDIIDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-8-3-4-9(10(15)6-8)12-7-18-13(17-12)11-2-1-5-16-11/h3-4,6-7,11,16H,1-2,5H2.
What are the key properties of 4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
4-(4-bromo-2-fluorophenyl)-2-pyrrolidin-2-yl-1,3-thiazole has a molecular weight of 327.22 g/mol, XLogP of 4.14, 2 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-yl-1,3-thiazole is sourced from PubChem (CID 82967724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).