5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole

C13H13BrFNS — CID 112645332

IUPAC5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole
SMILESFc1ccc(CC(CBr)Cc2cncs2)cc1
InChIInChI=1S/C13H13BrFNS/c14-7-11(6-13-8-16-9-17-13)5-10-1-3-12(15)4-2-10/h1-4,8-9,11H,5-7H2
InChIKeyHUBLFCDMWQXQGE-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.08
Rot. Bonds5

About 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole

5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole (PubChem CID 112645332) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole
PubChem CID112645332
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole
SMILESFc1ccc(CC(CBr)Cc2cncs2)cc1
InChIInChI=1S/C13H13BrFNS/c14-7-11(6-13-8-16-9-17-13)5-10-1-3-12(15)4-2-10/h1-4,8-9,11H,5-7H2
InChIKeyHUBLFCDMWQXQGE-UHFFFAOYSA-N
XLogP4.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.08
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-[(4-fluorophenyl)methyl]-N-propan-2-yl-3-(1,3-thiazol-5-yl)propan-1-amine
CID 115979345
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
CID 112645336
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
5-[2-(bromomethyl)butyl]-1,3-thiazole
CID 112645329
2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112643958
[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-trimethylsilane
CID 106324188
2-(4-fluorophenyl)-3-(1,3-thiazol-5-yl)propan-1-ol
CID 112645256
N-methyl-2-[(4-methylphenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-amine
CID 112644019
2-[(4-methoxyphenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-ol
CID 112645241
1-(4-fluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 112642697
1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
CID 79711815
5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
CID 66041885

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole (CID 112645332) is 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole is Fc1ccc(CC(CBr)Cc2cncs2)cc1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole?
The InChIKey is HUBLFCDMWQXQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c14-7-11(6-13-8-16-9-17-13)5-10-1-3-12(15)4-2-10/h1-4,8-9,11H,5-7H2.
What are the key properties of 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole?
5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole has a molecular weight of 314.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-thiazole is sourced from PubChem (CID 112645332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).