2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine

C13H14BrFN2S — CID 116967305

IUPAC2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2cc(Br)ccc2F)cs1
InChIInChI=1S/C13H14BrFN2S/c1-2-8(6-16)13-17-12(7-18-13)10-5-9(14)3-4-11(10)15/h3-5,7-8H,2,6,16H2,1H3
InChIKeyYIDBRWHRJNSZKV-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine

2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 116967305) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID116967305
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2cc(Br)ccc2F)cs1
InChIInChI=1S/C13H14BrFN2S/c1-2-8(6-16)13-17-12(7-18-13)10-5-9(14)3-4-11(10)15/h3-5,7-8H,2,6,16H2,1H3
InChIKeyYIDBRWHRJNSZKV-UHFFFAOYSA-N
XLogP4.16
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 116967292
4-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 116965145
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]aniline
CID 82966780
[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]hydrazine
CID 82973465
1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
CID 82967723
2-amino-1-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]ethanol
CID 116966828
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 116967295
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 82966778
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82967172
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]butan-1-ol
CID 116967248
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 82969419
2-amino-1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-4-yl]ethanol
CID 116890698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine (CID 116967305) is 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine is CCC(CN)c1nc(-c2cc(Br)ccc2F)cs1.
What is the InChIKey of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is YIDBRWHRJNSZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-2-8(6-16)13-17-12(7-18-13)10-5-9(14)3-4-11(10)15/h3-5,7-8H,2,6,16H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 329.24 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 116967305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).