2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline

C15H10BrFN2S — CID 114887574

IUPAC2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
SMILESNc1ccccc1-c1csc(-c2c(F)cccc2Br)n1
InChIInChI=1S/C15H10BrFN2S/c16-10-5-3-6-11(17)14(10)15-19-13(8-20-15)9-4-1-2-7-12(9)18/h1-8H,18H2
InChIKeyXQJCAGFEASBPRQ-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.96
Rot. Bonds2

About 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline

2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline (PubChem CID 114887574) has the molecular formula C15H10BrFN2S and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
PubChem CID114887574
Molecular FormulaC15H10BrFN2S
Molecular Weight349.23 g/mol
Exact Mass347.97
IUPAC Name2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
SMILESNc1ccccc1-c1csc(-c2c(F)cccc2Br)n1
InChIInChI=1S/C15H10BrFN2S/c16-10-5-3-6-11(17)14(10)15-19-13(8-20-15)9-4-1-2-7-12(9)18/h1-8H,18H2
InChIKeyXQJCAGFEASBPRQ-UHFFFAOYSA-N
XLogP4.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]aniline
CID 82966780
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]aniline
CID 61269008
4-(2-aminophenyl)-1,3-thiazol-2-amine
CID 28865398
5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 114884542
4-(2-bromo-3-fluorophenyl)-1,3-thiazol-2-amine
CID 112562188
2-(2-bromo-6-fluorophenyl)-4-(dimethoxymethyl)-1,3-thiazole
CID 114884550
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
1-bromo-3-fluoro-2-(2-fluorophenyl)benzene
CID 125457696
1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
CID 114884533
4-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
CID 62501412
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]aniline
CID 55103450
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]aniline
CID 12621900

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline (CID 114887574) is 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline is Nc1ccccc1-c1csc(-c2c(F)cccc2Br)n1.
What is the InChIKey of 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline?
The InChIKey is XQJCAGFEASBPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2S/c16-10-5-3-6-11(17)14(10)15-19-13(8-20-15)9-4-1-2-7-12(9)18/h1-8H,18H2.
What are the key properties of 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline?
2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline has a molecular weight of 349.23 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 114887574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).