2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole

C13H13BrFNS — CID 113415757

IUPAC2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole
SMILESCCC(C)c1csc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C13H13BrFNS/c1-3-8(2)12-7-17-13(16-12)9-4-10(14)6-11(15)5-9/h4-8H,3H2,1-2H3
InChIKeyDHUCDVYWNNNTHC-UHFFFAOYSA-N
MW314.22 g/mol
LogP5.23
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole

2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole (PubChem CID 113415757) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole
PubChem CID113415757
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole
SMILESCCC(C)c1csc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C13H13BrFNS/c1-3-8(2)12-7-17-13(16-12)9-4-10(14)6-11(15)5-9/h4-8H,3H2,1-2H3
InChIKeyDHUCDVYWNNNTHC-UHFFFAOYSA-N
XLogP5.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-2-thiophen-3-yl-1,3-thiazole
CID 115686479
4-butan-2-yl-2-(2,3,4-trifluorophenyl)-1,3-thiazole
CID 107935853
4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 112697822
N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 66423090
1-bromo-3-butan-2-yl-5-fluorobenzene
CID 130384481
2-(4-fluorophenyl)-4-propan-2-yl-1,3-thiazole
CID 20664385
N-[[2-(3-bromo-5-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841562
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891477
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891500
3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 116889231
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095623
2-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55101961

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole (CID 113415757) is 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole is CCC(C)c1csc(-c2cc(F)cc(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole?
The InChIKey is DHUCDVYWNNNTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-3-8(2)12-7-17-13(16-12)9-4-10(14)6-11(15)5-9/h4-8H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole?
2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole has a molecular weight of 314.22 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole is sourced from PubChem (CID 113415757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).