2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline

C13H14BrFN2S — CID 43119299

IUPAC2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline
SMILESCc1nc(C(C)Nc2ccc(F)cc2Br)c(C)s1
InChIInChI=1S/C13H14BrFN2S/c1-7(13-8(2)18-9(3)17-13)16-12-5-4-10(15)6-11(12)14/h4-7,16H,1-3H3
InChIKeyVNTPXHOJOXTELR-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.83
Rot. Bonds3

About 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline

2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline (PubChem CID 43119299) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline
PubChem CID43119299
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline
SMILESCc1nc(C(C)Nc2ccc(F)cc2Br)c(C)s1
InChIInChI=1S/C13H14BrFN2S/c1-7(13-8(2)18-9(3)17-13)16-12-5-4-10(15)6-11(12)14/h4-7,16H,1-3H3
InChIKeyVNTPXHOJOXTELR-UHFFFAOYSA-N
XLogP4.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 54902365
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 43772577
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643800
4-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3,5-dimethylaniline
CID 107571938
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
CID 43108669
2-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43201329
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-propan-2-ylaniline
CID 43099408
(1S)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81365478
2-bromo-4-fluoro-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993154
3-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-(methoxymethyl)aniline
CID 61166968
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline (CID 43119299) is 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline is Cc1nc(C(C)Nc2ccc(F)cc2Br)c(C)s1.
What is the InChIKey of 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline?
The InChIKey is VNTPXHOJOXTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-7(13-8(2)18-9(3)17-13)16-12-5-4-10(15)6-11(12)14/h4-7,16H,1-3H3.
What are the key properties of 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline?
2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline has a molecular weight of 329.24 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 43119299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).