2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline

C12H12BrFN2S — CID 107633286

IUPAC2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1nc(C(C)Nc2cc(F)ccc2Br)cs1
InChIInChI=1S/C12H12BrFN2S/c1-7(12-6-17-8(2)16-12)15-11-5-9(14)3-4-10(11)13/h3-7,15H,1-2H3
InChIKeyXDOOJEVJTKKDSS-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.53
Rot. Bonds3

About 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline

2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 107633286) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID107633286
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1nc(C(C)Nc2cc(F)ccc2Br)cs1
InChIInChI=1S/C12H12BrFN2S/c1-7(12-6-17-8(2)16-12)15-11-5-9(14)3-4-10(11)13/h3-7,15H,1-2H3
InChIKeyXDOOJEVJTKKDSS-UHFFFAOYSA-N
XLogP4.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 81365467
2-methylsulfanyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43683530
4-bromo-1-N,1-N-dimethyl-2-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 43746306
3-fluoro-4-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670116
(1S)-1-(4-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 81346960
2,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670029
3-bromo-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinolin-8-amine
CID 116783492
2-bromo-N-[1-(2,6-difluorophenyl)ethyl]-5-fluoroaniline
CID 107632832
4-bromo-2,6-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670284
2-tert-butyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43682979
N-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 43670104
2-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoroaniline
CID 107633412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline (CID 107633286) is 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline is Cc1nc(C(C)Nc2cc(F)ccc2Br)cs1.
What is the InChIKey of 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is XDOOJEVJTKKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-7(12-6-17-8(2)16-12)15-11-5-9(14)3-4-10(11)13/h3-7,15H,1-2H3.
What are the key properties of 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 315.21 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 107633286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).