5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole

C15H17BrFNS — CID 66042282

IUPAC5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C15H17BrFNS/c1-11-15(19-10-18-11)7-4-13(9-16)8-12-2-5-14(17)6-3-12/h2-3,5-6,10,13H,4,7-9H2,1H3
InChIKeyDKWZIXYTLPMNOE-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.78
Rot. Bonds6

About 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole

5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 66042282) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID66042282
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC Name5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C15H17BrFNS/c1-11-15(19-10-18-11)7-4-13(9-16)8-12-2-5-14(17)6-3-12/h2-3,5-6,10,13H,4,7-9H2,1H3
InChIKeyDKWZIXYTLPMNOE-UHFFFAOYSA-N
XLogP4.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole (CID 66042282) is 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC(CBr)Cc1ccc(F)cc1.
What is the InChIKey of 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is DKWZIXYTLPMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-11-15(19-10-18-11)7-4-13(9-16)8-12-2-5-14(17)6-3-12/h2-3,5-6,10,13H,4,7-9H2,1H3.
What are the key properties of 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 342.28 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)-4-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 66042282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).