4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole

C13H13BrFNS — CID 79430289

IUPAC4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC(CBr)c2cccc(F)c2)cs1
InChIInChI=1S/C13H13BrFNS/c1-9-16-13(8-17-9)6-11(7-14)10-3-2-4-12(15)5-10/h2-5,8,11H,6-7H2,1H3
InChIKeyGLZFYXMRYLHSPG-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.31
Rot. Bonds4

About 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole

4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole (PubChem CID 79430289) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
PubChem CID79430289
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC(CBr)c2cccc(F)c2)cs1
InChIInChI=1S/C13H13BrFNS/c1-9-16-13(8-17-9)6-11(7-14)10-3-2-4-12(15)5-10/h2-5,8,11H,6-7H2,1H3
InChIKeyGLZFYXMRYLHSPG-UHFFFAOYSA-N
XLogP4.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 79441055
N-[2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propyl]cyclopropanamine
CID 79440371
4-[3-bromo-2-(2-methylphenyl)propyl]-2-methyl-1,3-thiazole
CID 79418691
1-(3-fluorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 102612414
2-(3-bromophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-propylpropan-1-amine
CID 79443123
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,3-thiazol-4-yl)propan-2-amine
CID 66070436
1-(2-bromo-5-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-amine
CID 62799862
1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870715
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51083600
(1S)-1-(3-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 81365467
1-(3-iodophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104996961
N-[2-(3-fluorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31593146

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole (CID 79430289) is 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole is Cc1nc(CC(CBr)c2cccc(F)c2)cs1.
What is the InChIKey of 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
The InChIKey is GLZFYXMRYLHSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-9-16-13(8-17-9)6-11(7-14)10-3-2-4-12(15)5-10/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole?
4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole has a molecular weight of 314.22 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(3-fluorophenyl)propyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 79430289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).