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

C16H20BrFN2S — CID 43772577

IUPAC2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1ccc(F)cc1Br
InChIInChI=1S/C16H20BrFN2S/c1-9(19-13-7-6-11(18)8-12(13)17)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3
InChIKeyPMZUIYNVRCNIRJ-UHFFFAOYSA-N
MW371.32 g/mol
LogP5.82
Rot. Bonds3

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

2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline (PubChem CID 43772577) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
PubChem CID43772577
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC Name2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1ccc(F)cc1Br
InChIInChI=1S/C16H20BrFN2S/c1-9(19-13-7-6-11(18)8-12(13)17)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3
InChIKeyPMZUIYNVRCNIRJ-UHFFFAOYSA-N
XLogP5.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43781038
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
CID 103478020
2-bromo-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoroaniline
CID 43119299
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylpyridin-3-amine
CID 79041724
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756145
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline
CID 107363917
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
4-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]phenol
CID 43790441
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
CID 43762120
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
1-[2-[2-(4-fluorophenyl)propan-2-yl]-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 64770334

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline (CID 43772577) is 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline is Cc1nc(C(C)(C)C)sc1C(C)Nc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline?
The InChIKey is PMZUIYNVRCNIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c1-9(19-13-7-6-11(18)8-12(13)17)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3.
What are the key properties of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline?
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline has a molecular weight of 371.32 g/mol, XLogP of 5.82, 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-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 43772577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).